Hi Jorge,<div><br></div><div>Sorry, I missed you mail earlier.</div><div><br></div><div>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.</div>
<div><br></div><div>Please specify your QM charge and multiplicity in the CPMD_inp.tmpl file. </div><div><br></div><div>P.Biswas</div><div><br></div><div><br><div class="gmail_quote">On Sun, Oct 24, 2010 at 9:34 AM, <span dir="ltr"><<a href="mailto:jorge_quintero@ciencias.uis.edu.co">jorge_quintero@ciencias.uis.edu.co</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear gmx-users<br>
<br>
I have tried to perfomed some simulations about protein dynamics, including<br>
one copper ion around the protein by Gromacs/CPMD. However, when I put<br>
the multiplicity value in the input file is ok, but in the CPMD_inp.run<br>
file doesn't appear. These are my files:<br>
<br>
<br>
em.mdp: I printed the qmmm options. the rest is omitted<br>
<br>
QMMM = yes<br>
QMmethod = CPMD<br>
QMMMscheme = normal<br>
QMMM-grps = QM<br>
QMbasis = STO-3G<br>
planewavecutoff = 10<br>
qmmmcoul_cutoff = 10<br>
qmbox_cpmd = 31.9000 51.1300 34.8900<br>
QMcharge = 2<br>
QMmult = 2<br>
<br>
the CPMD_inp.run file:<br>
<br>
&SYSTEM<br>
SYMMETRY<br>
0<br>
CELL<br>
31.9000000 1.6028213 1.0937304 0.0 0.0 0.0<br>
CUTOFF<br>
10<br>
CHARGE<br>
2<br>
&END<br>
<br>
<br>
I appreciate your support!<br>
<br>
--<br>
Jorge R. Quintero<br>
Universidad Industrial de Santander<br>
Bucaramanga, Santander - Colombia<br>
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