[gmx-users] Set up the deformation rates for DEFORM
Hello, with the aim to simulate a shear stress using DEFORM non-equilibrium option, I need to calibrate the deformations rates of the box (nm ps-1) against the experimental value characterized for shear stress (10 dyn/cm2 ~ 1 pascal). Therefore, I would like to know what deformations rates set up in mdp file should correspond to the value of the 10 dyn/cm2, assuming that I am simulating my system with standard params for the barostat? I would be grateful for some formula suitable for such reasonable conversions. Thanks! Gleb -- 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] Set up the deformation rates for DEFORM
Hello, with the aim to simulate a shear stress using DEFORM non-equilibrium option, I need to calibrate the deformations rates of the box (nm ps-1) against the experimental value characterized for shear stress (10 dyn/cm2 ~ 1 pascal). Therefore, I would like to know what deformations rates set up in mdp file should correspond to the value of the 10 dyn/cm2, assuming that I am simulating my system with standard params for the barostat? I would be grateful for some formula suitable for such reasonable conversions. Thanks! Gleb -- 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.
