[gmx-users] MD of crystal

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 14 21:34:51 CET 2007

Nicolas Bock wrote:
> Hello list,
> I would like to run an MD simulation to simulate the melting of a 
> metallic crystal. Can this be relatively simply done in GROMACS? I have 
> the pair potential between the ions and ion configurations I would like 
> to start with. I tried to work my way through the GROMACS manual but I 
> am having a hard time understanding how to set something like this up. 
> Could someone point me in the right direction, please?
if you can parametrize the potential such that you can fit it into the 
table functions you are good to go, provided you also have a structure. 
please give more information otherwise.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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