[gmx-users] Free Energy Integrator Selection
fabian.casteblanco at gmail.com
Mon Aug 22 19:06:06 CEST 2011
I was running free energy calculation for a drug molecule in solvent.
For [coulomb + vdW] --> [vdW] , I used 'md' integrator
For [vdW] --> [none], I was using 'md' but it required me to switch
to 'sd' based on this error message:
"WARNING: For proper sampling of the (nearly) decoupled state,
stochastic dynamics should be used. "
Is using sd really much more accurate? Is it best to use 'sd' for
[coulomb + vdW] --> [vdW] as well?
Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E: fabian.casteblanco at gmail.com
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