[gmx-users] non-water solvent + gmx solvate
nedomacho at gmail.com
Sun May 26 09:23:03 CEST 2019
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
wonder if anything has changed...
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