[gmx-users] atomtypes

Alexander Alexander alexanderwien2k at gmail.com
Wed Apr 20 19:51:22 CEST 2016

Dear GMXuser,

Suppose  I have the *.gro file for the (111) surface of for example Ni or
Pt or Au, then, I was wondering that where I can find the required
information in [ atomtypes ] section for this surface, especially sigma and

[ atomtypes ]
;   name      mass        charge    ptype       sigma      epsilon
     Ni          58.69            0            A              ?


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