[gmx-users] MD of crystal

[David van der Spoel]

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.
________________________________________________________________________
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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