Dear all, I was running free energy calculation for a drug molecule in solvent.
First, 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? Thank you. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
