[gmx-developers] Kernels for SPC interactions

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 23 13:18:39 CEST 2012

On 4/23/12 7:13 AM, Leonardo Garma wrote:
> Hello,
> I am implementing a modification on the non-bonded interactions kernel for a
> specific set of atomtypes. Everything works fine for a small system in vacuum,
> so I decided to solvate my system in water. The problem is that even if I
> defined a new water molecule (whole new .itp file) that uses new atomtypes, the
> kernel for SPC-SPC interactions is still being called. How do I prevent gromacs
> from using any of the kernels for optimised water?

Set the GMX_NO_SOLV_OPT environment variable to turn off these optimizations.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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