Dear gmx-users I have tried to perfomed some simulations about protein dynamics, including one copper ion around the protein by Gromacs/CPMD. However, when I put the multiplicity value in the input file is ok, but in the CPMD_inp.run file doesn't appear. These are my files:
em.mdp: I printed the qmmm options. the rest is omitted QMMM = yes QMmethod = CPMD QMMMscheme = normal QMMM-grps = QM QMbasis = STO-3G planewavecutoff = 10 qmmmcoul_cutoff = 10 qmbox_cpmd = 31.9000 51.1300 34.8900 QMcharge = 2 QMmult = 2 the CPMD_inp.run file: &SYSTEM SYMMETRY 0 CELL 31.9000000 1.6028213 1.0937304 0.0 0.0 0.0 CUTOFF 10 CHARGE 2 &END I appreciate your support! -- Jorge R. Quintero Universidad Industrial de Santander Bucaramanga, Santander - Colombia -- 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
