diff --git a/files/tutorial3/PEG-GROMOS.mol b/files/tutorial3/mergePEGH2O/PEG-GROMOS.mol similarity index 100% rename from files/tutorial3/PEG-GROMOS.mol rename to files/tutorial3/mergePEGH2O/PEG-GROMOS.mol diff --git a/files/tutorial3/mergePEGH2O/input.lmp b/files/tutorial3/mergePEGH2O/input.lmp new file mode 100644 index 0000000..48f2c0a --- /dev/null +++ b/files/tutorial3/mergePEGH2O/input.lmp @@ -0,0 +1,45 @@ + +units real +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10 +kspace_style pppm 1e-5 +special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 & +angle yes dihedral yes + +read_data ../pureH2O/H2O.data & + extra/bond/per/atom 3 & + extra/angle/per/atom 6 & + extra/dihedral/per/atom 10 & + extra/special/per/atom 14 +include ../PARM.lmp + +molecule pegmol PEG-GROMOS.mol +create_atoms 0 single 0 0 0 mol pegmol 454756 + +group H2O type OW HW +group PEG type C CPos H HC OAlc OE + +delete_atoms overlap 2.0 H2O PEG mol yes + +fix mynpt all npt temp 300 300 100 x 1 1 1000 +timestep 1.0 + +dump mydmp all image 1000 dump.*.ppn type & + type shiny 0.1 box no 0.01 & + view 0 90 zoom 1.8 fsaa yes bond atom 0.8 +dump_modify mydmp backcolor white & + acolor OW red acolor HW white & + acolor OE red acolor OAlc red & + acolor C gray acolor CPos gray & + acolor H white acolor HC white & + adiam OW 0.2 adiam HW 0.2 & + adiam C 3 adiam CPos 3 adiam OAlc 2.8 & + adiam H 1 adiam HC 1 adiam OE 2.8 + +thermo 1000 + +run 30000 +write_data mix.data diff --git a/files/tutorial3/pullonPEG/input.lmp b/files/tutorial3/pullonPEG/input.lmp new file mode 100644 index 0000000..6b64b1c --- /dev/null +++ b/files/tutorial3/pullonPEG/input.lmp @@ -0,0 +1,59 @@ +variable f0 equal 5 + +units real +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10 +kspace_style pppm 1e-5 +special_bonds lj 0.0 0.0 0.5 & +coul 0.0 0.0 1.0 & +angle yes dihedral yes + +read_data ../mergePEGH2O/mix.data +include ../PARM.lmp + +group H2O type OW HW +group PEG type C CPos H HC OAlc OE +group ends type OAlc +variable xcm equal xcm(ends,x) +variable oxies atom type==label2type(atom,OAlc) +variable end1 atom v_oxies*(x>v_xcm) +variable end2 atom v_oxies*(xv_xcm) -variable end2 atom v_oxies*(xv_xcm) + variable end2 atom v_oxies*(x