[gmx-users] New force fields
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 3 14:34:51 CEST 2002
On Fri, 3 May 2002, Ram'on Garc'ia Fern'andez wrote:
>Although not needed for supporting other force-fields, one feature that
>I find essential is the capability of using different potentials for
>different atom types. At present all the atom types must use the same
>potential, albeit with different parameters.
>In addition, the procedure for adding a custom potential (that is, with
>a different formula) should be documented (as opposed to adding a potential
>defined by a table, that is well documented). More that two parameters
>should be allowed.
>This is necessary for generating startup configurations of polymer melts.
>In that case, I use a soft potential. This soft potential is different for
>different pairs of atom types.
Do you also use different potentials for doing production runs? In that
case, what do they look like?
For generating starting conformations I would think LJ with softcore would
be quite pain-free.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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