Dear all. I'm trying to estimate relative solvation enegry of brombenzene (relative to benzene) via thermodynamic integration. Can I perform such calculation in GROMACS with GPU acceleration?
As I currently understand to make use of GPU one need to use Verlet cutoff scheme. When I do so with pme electrostatics everything works fine until free energy calculation stage. Something strange happens there: the temperature of the system increases with increase of lambda value with no respect to thermostat (300 at lambda = 0.0 -> 500 at lambda = 1.0). Interesting fact that with reaction-field electrostatics everything seemed to work fine but now I cannot be sure that these results are reliable. As I understood from manual there is some issue with Verlet cutoff scheme and free energy calculations. Can I perform TI calculation in GROMACS with GPU acceleration or should I use group cutoffs and forget about GPU? Thanks a lot, Oleg Titov -- 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
