How did you compile Gromacs? Did you use the "--with-qmmm-cpmd" flag?<br><br><div class="gmail_quote">On Feb 6, 2008 6:35 PM, <<a href="mailto:jacopo.sgrignani@unifi.it">jacopo.sgrignani@unifi.it</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi<br>I tried to use the cpmd-gmx interface with the files in the<br>qmmm-examples folder. I'm able to run grompp but when i Try to run<br>
mdrun i can get this message: CPMD calcualtion only supported with<br>CPMD.<br>I tested the two programs indipendently and they seem to work fine.<br>I put all the requested files in the folder a .gro file, .top,<br>CPMD_inp.tmpl and pseudopotentials.<br>
<br><br>I used this input file:<br><br>title = 2h2o<br>cpp = /usr/bin/cpp<br>constraints = none<br>integrator = l-bfgs<br>;integrator = steep<br>dt = 0.002 ; ps !<br>
nsteps = 1000<br>nstlist = 0<br>ns_type = simple<br>pbc = no<br>rlist = 0.0<br>rcoulomb = 0.0<br>rvdw = 0.0<br>coulombtype = cut-off<br>
QMMM = yes<br>QMmethod = CPMD<br>QMMMscheme = normal<br>QMMM-grps = QM<br>QMbasis = STO-3G<br>planewavecutoff = 90<br>qmmmcoul_cutoff = 40<br>qmbox_cpmd = 18.0 18.0 18.0<br>
;<br>; Energy minimizing stuff<br>;<br>emtol = 3.0<br>emstep = 0.01<br><br><br>Can anybody help me?<br>Thanks Jacopo<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br>
</blockquote></div><br>