[gmx-users] Solvating with glycerol

Arneh Babakhani ababakha at mccammon.ucsd.edu
Wed Aug 23 22:41:35 CEST 2006


I have a small peptide that I'd like to solvate with glycerol (instead 
of water).  I couldn't find a .gro and .itp file for glycerol in the top 
directory.  I was wondering if anyone has such files and would be 
willing to share them?

In looking at the other solvent .gro files (i.e. spc216.gro, dmso.gro),  
each structure file contains many molecules of that solvent.  Is this 
necessary?  In other words, can the .gro file contain just one molecule, 
and will genbox work with that?



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