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how to generate FF12MC forcefield ? #186

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yhgon opened this issue Feb 4, 2022 · 0 comments
Open

how to generate FF12MC forcefield ? #186

yhgon opened this issue Feb 4, 2022 · 0 comments

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@yhgon
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yhgon commented Feb 4, 2022

How to generate FF12MC forcefield to OpenMM with information?

paper
supplementary material zip
mmc2.txt

The following is an excerpt from the contents of the parameter forcefield of FF12MC .

FF12MC:FF99+IonsjcTip3p+LowMass+leanH+0Torsion(sp3)+SCNB=1.0&SCEE=1.18(phi&psi),YPP,Jul12,2013
C    1.2010        0.616  !            sp2 C carbonyl group 
CA   1.2010        0.360               sp2 C pure aromatic (benzene)
CB   1.2010        0.360               sp2 aromatic C, 5&6 membered ring junction
CC   1.2010        0.360               sp2 aromatic C, 5 memb. ring HIS
CD   1.2010        0.360               sp2 C atom in the middle of: C=CD-CD=C

-N2-CA-NC         1.1          180.          2.           dac guess, 9/94
CA-CA-C -OS         1.1          180.          2.           phosphotyrosine
CR-CC-NA-P          1.1          180.          2.           phosphohistine
X -O2-CO-O2        10.5          180.          2.
2C-O -C -OH        10.5          180.          2.
CA-CA-CA-2C         1.1          180.          2.

  HW  OW  0000.     0000.                                4.  flag for fast water

N   NA  N2  N*  NC  NB  NT  NY
C*  CA  CB  CC  CD  CK  CM  CN  CQ  CR  CV  CW  CY  CZ  CP  CS


  Cl-         2.513   0.0355910          Joung & Cheatham JPC B 2008,112,9020-9041
  Br-         2.608   0.0586554          Joung & Cheatham JPC B 2008,112,9020-9041
  I-          2.860   0.0536816          Joung & Cheatham JPC B 2008,112,9020-9041
 
END
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