[gmx-users] OPLSAA parameters

[Justin A. Lemkul]

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.

-Justin

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

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