Hello gmx-users!
1. Is it possible to perform position restrained energy minimisation?
2. If so what are the parameter that I need to incorporate in the em.mdp file. By just changing the
define = -DFLEX_SPC in the em.mdp to
define = -DPOSRES will it mean that I am now entering into position restrained energy minimisation?
Thanks
Jayant
Postdoc,
Department of Veterinary and Comparative Anatomy, Pharmacology and Physiology(VCAPP), Washington state university, Pullman 99164-6520, USA.
http://www.chick.com/reading/tracts/0001/0001_01.asp
Phone office:335-5937, Cell:1-509-432-5790
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