[gmx-users] Chloroform (CHCl3) solvent box for G53a5 force field

Pablo Englebienne p.englebienne at tue.nl
Tue Oct 20 17:44:09 CEST 2009

Hi all,

I'm trying to simulate a small molecule in a chloroform box using the 
GROMOS G53a5 forcefield. I realized that the parameters for the solvent 
are present in the ffG53a5.rtp file, however I could not find a CHCl3 
solvent box included in GROMACS. I did find, however, a CHCl3 solvent 
box equilibrated by PeiQuan Chen 
(http://lists.gromacs.org/pipermail/gmx-users/2003-May/005572.html) at 

I also saw mention of a box for the Amber forcefield, that is now 
included in AmberTools (amber10/dat/solvents/cform/cform.pdb and 
chcl3_equil.pdb.1). I took this one and I'm equilibrating it to use it 

In the mean time, I wanted to know if I overlooked something, and there 
is a CHCl3 box to use with the GROMOS forcefield?


Pablo Englebienne, PhD
Institute of Complex Molecular Systems (ICMS)
Eindhoven University of Technology, TU/e
PO Box 513, HG -1.26
5600 MB Eindhoven, The Netherlands
Tel +31 40 247 5349

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