[gmx-users] force field parameters
jalemkul at vt.edu
Sat Sep 22 21:35:46 CEST 2012
On 9/22/12 2:13 PM, Asaf Farhi wrote:
> Dear Justin
> Thank you very much for the reply.
> Can you please instruct me how to download the file?
Each force field has an ffbonded.itp when Gromacs is installed. They are
located in $GMXLIB/whatever.ff/
> Best regards,
> From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin Lemkul [jalemkul at vt.edu]
> Sent: Saturday, September 22, 2012 3:53 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] force field parameters
> On 9/22/12 8:48 AM, Asaf Farhi wrote:
>> Dear Users
>> Hi. I'm looking for a a list of bond stretching parameters for the potential 0.5k(r-r_eq)^2 that has units (k and r_eq).
>> Can anyone help me with that (article will be good)?
> All of that information is in the ffbonded.itp file for whatever force field you
> like. Citations for all of them are in the manual.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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