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.
-Justin
Andrei
On Wed, Jun 2, 2010 at 2:23 PM, Justin A. Lemkul <[email protected]> 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
Thanks,
Andrei
--
========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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