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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
The text was updated successfully, but these errors were encountered:
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 .
The text was updated successfully, but these errors were encountered: