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