[gmx-users] question about compass ff
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 2 14:56:17 CEST 2010
On 6/2/10 2:40 PM, Justin A. Lemkul wrote:
> Andrei Neamtu wrote:
>> Justin, thank you.
>> In fact I am worried about the cross coupling terms which apper i the
>> functional form of COMPASS and CVFF.
>> As far as I know in GROMACS there are no such terms, so I am asking if
>> there might be a solution to include these by editing .itp, nb.itp,
>> bon.itp, .rtp, etc, without the need to modify the gromacs CODE.
> These are very complicated functional forms, indeed. You may be able to
> use tabulated bonded potentials, but I don't have much experience in
> that arena, so I don't know if even that would be possible.
Have you checked the manual? There are some cross coupling functions for
bonds/angles. I don't know what Compass wants though.
>> On Wed, Jun 2, 2010 at 2:23 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>>> Andrei Neamtu wrote:
>>>> Dear all,
>>>> does anyone know if it is possible to somehow use COMPASS or CVFF
>>>> forcefields in Gromacs?
>>> You can probably implement just about anything by creating the right
>>> (.itp, nb.itp, bon.itp, .rtp, etc). Quite a bit of work, but not too
>>> conceptually difficult. Whether or not there need to be changes to the
>>> source code to accommodate new force fields may be another issue.
>>> Justin A. Lemkul
>>> Ph.D. Candidate
>>> ICTAS Doctoral Scholar
>>> MILES-IGERT Trainee
>>> Department of Biochemistry
>>> Virginia Tech
>>> Blacksburg, VA
>>> jalemkul[at]vt.edu | (540) 231-9080
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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