Hi Jorge, Sorry, I missed you mail earlier.
As per the distributed qmmm version, part of the QM information are being fed through the Gromacs mdp file and part through the CPMD_inp.tmpl file. Please specify your QM charge and multiplicity in the CPMD_inp.tmpl file. P.Biswas On Sun, Oct 24, 2010 at 9:34 AM, <[email protected]> wrote: > 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 >
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