Hello all, I'm running a free energy simulation using BAR method for a one drug molecule in several alcohols. I started off using 500 solvent molecules for but realized it was taking too long for the smaller solvents, which would make the larger solvents even more time consuming. I reduced it to two test cases. One using 210 solvent molecules and another using 300 solvent molecules. From what I've read on the user archives, the pressure will always oscillate and for smaller systems, the oscillations will be even larger. For example, on my 210 solvent case, after 1000 ps, the pressure is 1.7 bar (reference set to 1 bar). Is this due to the pressure oscillations? Will running for even longer times eventually make the error at least a bit smaller? Is this ok for free energy calculations?
Thanks for your expertise. Your help is appreciated. -- 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
