[gmx-users] OPLSAA parameters

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 21 03:45:20 CET 2008

friendli wrote:
> Dear all,
> To understand the exact parameters used in oplsaa force field, I read 
> the ffoplsaa*.*** files.
> But I can not find all the corresponding atom types in the ffoplsaa.rtp 
> and ffoplsaabon.itp files.
> for example, in rtp file, there is a bond between atom type CG and OG1. 
> But in *bon.itp, there is no such atom types CG or OG1 in the 
> [bondtypes]. where is the bond constants etc kept? and how Gromacs find 
> them?

CG and OG1 are atom names, not atom types.  The force field can determine bonds 
based on atom types.  As long as they are recognized atom types and parameters 
for such a bond are present, there will be no problem.


> Can anybody give a hint for this?
> thanks in advance
> Qiang
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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