[gmx-users] Monte Carlo and MD

David spoel at xray.bmc.uu.se
Mon Sep 9 10:29:30 CEST 2002

On Mon, 2002-09-09 at 02:41, Denis Shcherbakov wrote:
> Hi,
> I am interested in simulating a colloidal system.  I presume this is
> possible to do with GROMACS.  My question is, if I do some simulations in
> Monte Carlo first, can I take the final state of the system and somehow
> insert that as initial condition for GROMACS?  Do I have to somehow
> generate a PDB or a GRO file format from the final Monte Carlo
> configuration?  And if so, does anyone know how?
You need a starting conformation somehow. pdb is fine, most programs can
write those. Furthermore you need to make a topology. Check the prodrg
server for that. (link on www.gromacs.org under links)

> Best,
> Denis
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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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