[gmx-users] question about compass ff
neamtuandrei at gmail.com
Wed Jun 2 14:03:18 CEST 2010
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.
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
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