[gmx-users] question about compass ff
Justin A. Lemkul
jalemkul at vt.edu
Wed Jun 2 14:40:04 CEST 2010
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.
> 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 files
>> (.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
>> gmx-users mailing list gmx-users at gromacs.org
>> Please search the archive at http://www.gromacs.org/search before posting!
>> Please don't post (un)subscribe requests to the list. Use the www interface
>> or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users