[gmx-users] Continuum solvent

Ashutosh Jogalekar ajogale at emory.edu
Thu Apr 6 01:17:30 CEST 2006

Is there any way at all to do an implicit solvent simulation in  
Gromacs? I am trying to do an in vacuo minimization, but the  
structure is blowing up and getting highly distorted. I am guessing  
it is because of the overwhelming electrostatic interactions in  
vacuum. So I want to use a continuum solvent model to do this if I  
can. I could use another program, but then it may not be a  
'controlled experiment'
Ashutosh Jogalekar
Emory University

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