[gmx-users] how to simulate crystals in Gromacs

ZHANG Lu lyizl at ust.hk
Thu Apr 7 05:55:41 CEST 2011

Dear all,
   I am now trying to simulate crystals in Gromacs.
   What I did was to convert the original crystal structure in cif format
to pdb format and then use genconf to replicate the cells and run MD.
   Is it proper to do it in this way? Because the structure I got after MD
run was completely a mess ( not like crystals any more).
   Could anyone tell me the correct way to do MD simulation in crystal
   Many thanks.


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