[gmx-users] Re: Regarding without solvent(water).

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 28 18:14:20 CET 2011

Please keep all Gromacs-related correspondence on the gmx-users list.  I am not 
a private tutor.

ajaniharesh at gmail.com wrote:
> Respected sir,
> Sir, can I do simulation without water ?
> I dont want use water as solvent in simulation box.
> I want do simulation of only protein no any another solvent.
> SiR, please help me out. 

So you want to do an in vacuo simulation?  This sort of situation has been 
discussed many times in the past (hint: search the list archive).  Otherwise, 
refer to relevant literature that has attempted similar simulation setup.  Force 
field choice is quite important here, as most were not designed to work in 
vacuo, but there may be ways of making it work, based on what you find in 
published studies.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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