Dear users , I am using martini ff. I completed the Energy minimization step without any warning. Now for equilibrium I get following note :
Velocities were taken from a Maxwell distribution at 310 K Cleaning up constraints and constant bonded interactions with virtual sites Number of degrees of freedom in T-Coupling group Protein is 671.95 Number of degrees of freedom in T-Coupling group DPPC_POPG is 7499.45 Number of degrees of freedom in T-Coupling group water_ion is 33055.59 Largest charge group radii for Van der Waals: 0.083, 0.081 nm Largest charge group radii for Coulomb: 0.140, 0.140 nm NOTE 1 [file martini_eq.mdp]: The sum of the two largest charge group radii (0.280672) is larger than rlist (1.400000) - rcoulomb (1.200000) I am confused with such sudden note. The parameter in EM mdp and equilibrium mdp are similar. Should I run the next step or is there any serious issue??? If then how to resolve it. I will thankful for any suggestion. With beat regards, Rama David -- 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.
