The distance restraint energy is arrond 13700 KJ/mol, is that ok?, but whta happend with mi resulting pdb, i can't appreciate the distance restraint s i made.
With respect to vacuum simulation, i am doing energy minimization and md with no periodic boundaries, with coulombtype=Cutt-off and the cut-offs turn off (equal to 0), and the md with no pressure and temperature cuopling, is that ok? Also i am not going to do NVT and NPT because for what i understand this is to equilibrate solvent and ions and make sure that this surround the protein. -- View this message in context: http://gromacs.5086.n6.nabble.com/distance-restraint-tp5001387p5001407.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
