[gmx-users] non-water solvent + gmx solvate

Alex nedomacho at gmail.com
Sun May 26 09:23:03 CEST 2019

Hi all,

I have a custom model for acetonitrile, which works fine when filling up 
a box using insert-molecules. When trying to use gmx solvate starting 
from a non-empty box, the utility displays a promising "Generating 
solvent configuration" and proceeds into nothingness with 100% CPU load. 
Trying a range of -radius and -scale values does not help. The reason 
for using solvate is of course the automatic topology update and not 
having to specify the number of solvent molecules.

Is there any hope or should solvate be abandoned for non-water? Yes, I 
did google this, and didn't like what I found 
(http://www.gromacs.org/Documentation/How-tos/Non-Water_Solvation). I 
wonder if anything has changed...



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