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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--
========================================
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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