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Hi all, I just realized the the format of defining the atom-name in [atomtypes] section in ffnonbond.ipt in different forcefields are different. such as 1. oplsaa.ff/ [ atomtypes ] ; name bond_type mass charge ptype sigma epsilon opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG 2. charmm27.ff (similar as amber99.ff and gromos53a6.ff) [ atomtypes ] ;name at.num mass charge ptype sigma epsilon C 6 12.01100 0.51 A 0.356359487256 0.46024 3. Martini FF [ atomtypes ] ; name mass charge ptype c6 c12 P5 72.0 0.000 A 0.0 0.0 I wonder how gromacs deals with these difference smartly? And if I want to write my force field files, what should I pay attention to this difference? best wishes, Baofu Qiao |
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