[gmx-developers] general force fields?

[David van der Spoel]

On Fri, 23 Nov 2001, Frank Wennmohs wrote:

>What do you think about the inclusion of a more
>general force field in gromacs?
>Something like mmff9x which also applies to organic molecules.
>(topology generation would also be greatly reduced by this)
I would like that very much. What needs to be done I think is to separate
the forcefield from the topology, such that one can have a tool to
generate the topology (pdb2gmx, PRODRG, x2top) and then select a
forcefield afterwards. The force field should then contain tables for
atomtypes, charges etc. The most difficult thing is then the tables for
the bonded functions.

It would be very convenient to just have one topology and then select a
force field (e.g. GROMOS96/SPC, or AMBER/TIP3P) and compare systems
that are really identical, except for the forcefield.

To do this will require some coding, but most important, generation of a
tool that converts other force field to gromacs tables, or code to read
other force field files directly.

Volunteers?

Groeten, David.
________________________________________________________________________
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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