[gmx-users] OPLSAA parameters
gmx3 at hotmail.com
Fri Nov 21 09:17:01 CET 2008
Although optionally having the parameters in the top file
might be useful, for mutation studies you don't need this,
since you only need to change the atom types,
you never have to give the parameters explicitly.
> Date: Fri, 21 Nov 2008 16:10:06 +0800
> From: friendli2000 at gmail.com
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] OPLSAA parameters
> Thanks Mark.
> Hope the developers can consider to output the parameters into .top file
> explicitly. That would be helpful for mutation calculations at least, I
> Mark Abraham wrote:
> > friendli wrote:
> >> Hi Mark,
> >> the atom types in .top file is opls_???, but the atom types(or
> >> "name") in [bondtypes] in ffoplsaabon.itp file is C, H, CT, C_3, etc.
> >> So we still need to look up ffoplsaanb.itp to link these two "atom
> >> type" (or "name"), right?
> > OK, whatever... as I said, different force fields have different
> > mechanisms.
> > Mark
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