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H2O-32_SPME_fp.inp
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H2O-32_SPME_fp.inp
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&GLOBAL
IOLEVEL LOW
PROJECT H2O-32_SPME_fp
RUN_TYPE MD
&END GLOBAL
&MOTION
&CONSTRAINT
&G3X3
ATOMS 1 2 3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
&END G3X3
&END CONSTRAINT
&FLEXIBLE_PARTITIONING
CENTRAL_ATOM 1
INNER_ATOMS 4 7 10 13 16 19 22 25
OUTER_ATOMS 28 31 34 37 40 43 46 49 52 55 58 \
61 64 67 70 73 76 79 82 85 88 91 94
INNER_RADIUS 3.1
OUTER_RADIUS 4.8
STRENGTH 1.0
BIAS T
SMOOTH_WIDTH 0.02
TEMPERATURE 300
&WEIGHTS
&EACH
MD 1
&END EACH
&END WEIGHTS
&END FLEXIBLE_PARTITIONING
&MD
ENSEMBLE NVT
STEPS 60 ! minimum needed for meaningful test
TEMPERATURE 300.0
TIMESTEP 2.5
&PRINT
&ENERGY
&EACH
MD 10
&END EACH
&END ENERGY
&PROGRAM_RUN_INFO
&EACH
MD 10
&END EACH
&END PROGRAM_RUN_INFO
&END PRINT
&THERMOSTAT
REGION MOLECULE
&NOSE
LENGTH 3
MTS 2
TIMECON 1000
YOSHIDA 3
&END NOSE
&END THERMOSTAT
&END MD
&PRINT
&RESTART
&EACH
MD 100000
&END EACH
&END RESTART
&RESTART_HISTORY
&EACH
MD 100000
&END EACH
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 100
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&EACH
MD 10000
&END EACH
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
ATOMS O O
EPSILON 78.198
RCUT 11.4
SIGMA 3.166
&END LENNARD-JONES
&LENNARD-JONES
ATOMS O H
EPSILON 0.0
RCUT 11.4
SIGMA 3.6705
&END LENNARD-JONES
&LENNARD-JONES
ATOMS H H
EPSILON 0.0
RCUT 11.4
SIGMA 3.30523
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
ALPHA .5
EWALD_TYPE spme
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
&END CELL
&COORD
O 3.0022081834098319E+01 -9.9879033506533510E+00 1.6543110035388246E+01 H2O
H 2.9945732704449963E+01 -9.1098579640008239E+00 1.7015558795053252E+01 H2O
H 2.9251126565627970E+01 -1.0096955097541331E+01 1.5915625843340601E+01 H2O
O 2.9855356928972938E+01 -1.3618666794057503E+01 1.5430419744649264E+01 H2O
H 3.0463471365906070E+01 -1.4382017899747954E+01 1.5212491716195848E+01 H2O
H 3.0326140627571082E+01 -1.2981002061307134E+01 1.6040130424790657E+01 H2O
O 3.1821721696561308E+01 -6.4633866193727281E+00 4.8037789859131239E+00 H2O
H 3.1587030664490246E+01 -7.0083569660448619E+00 3.9988391830239669E+00 H2O
H 3.2437796191076053E+01 -6.9866520327838781E+00 5.3925456717486373E+00 H2O
O 2.6456934461362327E+01 -8.5971198701265159E+00 7.1535318028457011E+00 H2O
H 2.7008799618131295E+01 -9.0039154386855582E+00 6.4255462330893112E+00 H2O
H 2.6513096512195130E+01 -7.6003002691750510E+00 7.0969878110670157E+00 H2O
O 2.7862026814741977E+01 -1.9820330238312895E+01 1.4872769498695217E+01 H2O
H 2.7598644944787747E+01 -1.9244041093666063E+01 1.4099127933388877E+01 H2O
H 2.7563330442235021E+01 -2.0759896684129799E+01 1.4705449226922605E+01 H2O
O 4.0876804777960864E+01 -1.2292641666741098E+01 -2.1597663363911401E+00 H2O
H 4.1599823945622035E+01 -1.2130160914810723E+01 -1.4883170797715721E+00 H2O
H 4.0457167446543139E+01 -1.1421611141377701E+01 -2.4151310844390790E+00 H2O
O 3.0709351490482458E+01 -1.0327079683731677E+01 1.2718167768013847E+01 H2O
H 3.1670807950094758E+01 -1.0565129444683873E+01 1.2580565006242141E+01 H2O
H 3.0282491976779859E+01 -1.1000008068446109E+01 1.3322286176595405E+01 H2O
O 2.0303359440834701E+01 -9.7314824167938152E+00 1.0133999219756765E+01 H2O
H 2.0967942636787544E+01 -9.9599597438712522E+00 9.4225724753697282E+00 H2O
H 2.0619759972384745E+01 -1.0088633372086553E+01 1.1012824928119837E+01 H2O
O 4.0625102502671467E+01 -7.4642912456067503E+00 1.7851673380458159E+01 H2O
H 4.0372900725828806E+01 -6.6338039217007791E+00 1.8348348088209150E+01 H2O
H 4.0728149473713415E+01 -8.2206902414854799E+00 1.8497616552997460E+01 H2O
O 2.3607086195866440E+01 -7.5617861815148082E+00 2.0850843039401671E+01 H2O
H 2.4451357657762909E+01 -7.3874047922681987E+00 2.1357595007633385E+01 H2O
H 2.3585726983881315E+01 -6.9889031423950065E+00 2.0031483869071202E+01 H2O
O 2.3591162199674294E+01 -7.6434768820637906E+00 6.4489959384379087E+00 H2O
H 2.2975302412808535E+01 -7.9148806591824696E+00 7.1886290615861013E+00 H2O
H 2.4521673801829799E+01 -7.9396987327739215E+00 6.6644053781550223E+00 H2O
O 4.8394312823672067E+01 -2.6168426405369416E+01 4.6627991797093582E+00 H2O
H 4.8420211912276315E+01 -2.6285268624928730E+01 3.6699860564318580E+00 H2O
H 4.9183432007979953E+01 -2.6625662635284460E+01 5.0729536146393546E+00 H2O
O 3.8293745670119328E+01 -2.3689078558678798E+01 1.3809133267767901E+00 H2O
H 3.7672670694503879E+01 -2.2965566263876376E+01 1.6822380312953371E+00 H2O
H 3.8720427487926223E+01 -2.3423486069945838E+01 5.1638804797528559E-01 H2O
O 2.7678001936291629E+01 -1.6052004368824310E+01 1.7067802287521872E+01 H2O
H 2.8073680114994673E+01 -1.5275276529550128E+01 1.7557836329286452E+01 H2O
H 2.8096559635785930E+01 -1.6123179072920831E+01 1.6162404946144392E+01 H2O
O 3.1337693583297995E+01 2.0746895664410396E+00 1.2601979011923341E+01 H2O
H 3.2066528916560017E+01 2.0197144993993161E+00 1.1919499922843055E+01 H2O
H 3.1007052171348427E+01 1.1544698259975994E+00 1.2811436974414979E+01 H2O
O 3.3230261285254819E+01 -4.0802975691021262E+00 1.3711307189143144E+01 H2O
H 3.3487226570116285E+01 -5.0365779977005731E+00 1.3571674555804634E+01 H2O
H 3.3402868401782115E+01 -3.8242099067230590E+00 1.4662425788483127E+01 H2O
O 4.1124382680873204E+01 -1.4397958787119707E+01 2.0082449557647126E+00 H2O
H 4.1655950787718723E+01 -1.4253131219654509E+01 2.8427873794344753E+00 H2O
H 4.0150800259356750E+01 -1.4292126640305920E+01 2.2105752438007142E+00 H2O
O 4.2750652237903950E+01 -4.6171590099798738E+00 6.5896596666814178E+00 H2O
H 4.1862871365623590E+01 -4.2342946111527660E+00 6.8451213490810279E+00 H2O
H 4.2652334319807416E+01 -5.5959782631914514E+00 6.4100847833180445E+00 H2O
O 3.7286073709828166E+01 -1.8550911277066437E+01 1.2687691525919282E+01 H2O
H 3.7947560270030898E+01 -1.7836834050869058E+01 1.2458497572288769E+01 H2O
H 3.7135465509499639E+01 -1.9134363893198014E+01 1.1889630840488651E+01 H2O
O 3.2679718254647042E+01 -1.2717552752136655E+01 9.7678017983101846E+00 H2O
H 3.2977620836367372E+01 -1.1789694006092207E+01 9.9921517367537867E+00 H2O
H 3.2861193775768605E+01 -1.3322538112244724E+01 1.0543082424357358E+01 H2O
O 3.8735328210640070E+01 -3.6040030246649046E+01 1.1945507022952823E+01 H2O
H 3.9662860181872453E+01 -3.6303248175579185E+01 1.1680174319086401E+01 H2O
H 3.8519549993793625E+01 -3.5143645897291918E+01 1.1558291954304057E+01 H2O
O 3.7255848666879380E+01 -3.0465706036005460E+00 2.4929433839390583E+01 H2O
H 3.8190063119874814E+01 -3.2885062801185621E+00 2.5191561877698671E+01 H2O
H 3.6621306255329905E+01 -3.3478053637553398E+00 2.5641202263205138E+01 H2O
O 2.5533670426185164E+01 -1.0708528279273132E+01 8.4142703021024285E+00 H2O
H 2.5927834798279832E+01 -9.8980894380095048E+00 7.9808835692365623E+00 H2O
H 2.5471894064263108E+01 -1.1448169082838522E+01 7.7441092123083468E+00 H2O
O 4.6167165360002471E+01 -1.4731208961948211E+01 9.2305954713270637E+00 H2O
H 4.6805585120978733E+01 -1.5477712548370707E+01 9.0431034619695829E+00 H2O
H 4.6348282531044781E+01 -1.4358338253974759E+01 1.0140631020617484E+01 H2O
O 5.3619578903727650E+01 -1.5716048007149775E+01 8.8967182621715590E+00 H2O
H 5.3197550244477405E+01 -1.5089000065281331E+01 8.2419639063026882E+00 H2O
H 5.4439019976200953E+01 -1.5292692290922560E+01 9.2830946920276300E+00 H2O
O 4.5497087039489287E+01 -1.3217488660263664E+01 2.2528602512860189E+01 H2O
H 4.6146748774182946E+01 -1.3124737365560087E+01 2.3283147062879710E+01 H2O
H 4.4708303214494670E+01 -1.3752237229485170E+01 2.2831694549636627E+01 H2O
O 2.5040217917493855E+01 3.3197854430880516E+00 1.3942450054008804E+01 H2O
H 2.4555136025724408E+01 3.0682378604493410E+00 1.4779958339393971E+01 H2O
H 2.6025743273147064E+01 3.2369441464936215E+00 1.4090361761327214E+01 H2O
O 3.3326814782194340E+01 -1.1278748260993035E+01 2.4939174988021988E+00 H2O
H 3.4258521630121479E+01 -1.0915544160981534E+01 2.4963353146466147E+00 H2O
H 3.3345363364927287E+01 -1.2245808954810052E+01 2.7477880983525207E+00 H2O
O 3.7204733482881622E+01 -1.9948482899136536E+01 1.0493938918155560E+01 H2O
H 3.8184782863897695E+01 -1.9899291633159905E+01 1.0301366424604741E+01 H2O
H 3.6724341859728149E+01 -2.0299875679995353E+01 9.6903546054239804E+00 H2O
O 4.0092013399191124E+01 -4.8424152055034186E+00 1.9175485323968580E+01 H2O
H 4.0597537615345544E+01 -4.8090138758110754E+00 2.0037651399209793E+01 H2O
H 4.0419090399910878E+01 -4.1177153279261107E+00 1.8568994239823954E+01 H2O
O 3.5362106394852333E+01 -3.2668227501371208E+00 7.1177931235426684E+00 H2O
H 3.5745459978392375E+01 -3.7526922059691636E+00 7.9032685313618591E+00 H2O
H 3.4442245540191429E+01 -3.6109197097072041E+00 6.9295007718786765E+00 H2O
O 3.2855668227127346E+01 2.2328145644096964E-01 9.1536463955926450E+00 H2O
H 3.2975434279563338E+01 8.7230442219357773E-01 9.9049292425717272E+00 H2O
H 3.3743079408139188E+01 -1.6316055340317995E-01 8.9023205078769010E+00 H2O
&END COORD
&END SUBSYS
&END FORCE_EVAL