[gmx-users] g_sham experimental weighting with temperature
Dear users, I hope someone can suggest me any reference or description about the mentioned "experimental energy and temperature weighting" of the tool g_sham. Can I safely use this weighting procedure to obtain reliable PMF plots from a T-REMD simulation? In case of using g_sham with the weighting option, would be better to apply the weighting using the Total energy and the Temperature of structures from different replicas, or only the Potential energy of the structures sampled at the temperature of interest? Thanks in advance for your suggestions! -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] g_sham experimental weighting with temperature
Hi, I hope someone can suggest me any reference or description about the mentioned "experimental energy and temperature weighting" of the tool g_sham. Can I safely use this weighting procedure to obtain reliable PMF plots from a T-REMD simulation? In case of using g_sham with the weighting option, would be better to apply the weighting using the Total energy and the Temperature of structures from different replicas, or only the Potential energy of the structures sampled at the temperature of interest? Thanks in advance for your suggestions! -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] g_sham experimental weighting with temperature
Dear, Please could you suggest me some reference or description about the mentioned "experimental energy and temperature weighting" of g_sham tool? Can I safely use this energy and Temperature weighting procedure to obtain reliable PMF plots from a T-REMD simulation? In case of using g_sham with the weighting option, would be better to apply the weighting using the Total energy and the Temperature of structures from different replicas, or only the Potential energy of the structures sampled at the temperature of interest? Thanks in advance for your suggestions! Y. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
