[gmx-users] MD of crystal

carl caleman calle at xray.bmc.uu.se
Wed Feb 14 22:04:53 CET 2007


My suggestion is that you run the tutorial, that will give you an idea 
how it all works. Then you can modify the files used in the tutorial and 
run you simmulations. If you never done it before it will take you some 
time to get it started but you can do it.


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?
> Thanks, nick
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