[gmx-users] ethanol and dmso files

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 24 18:19:15 CET 2011

ahmet yıldırım wrote:
> Dear users,
> I need ethanol.itp, ethanol216.gro, dmso.itp and dmso216.gro files for 
> gromos43a1 force field. can anyone help me?

Both ethanol and DMSO are defined in the .rtp file for the force field.  You can 
easily create an .itp file based on this information, but the parameters for 
DMSO are significantly better in 53A6.  You may want to consider whether or not 
your force field choice is the best one.

Creating solvent boxes is easy with genconf -nbox.  Generate a grid of molecules 
from a single coordinate file and equilibrate.


> Thanks in advance
> -- 


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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