Dear gromca users,<br><br>I'm a new user of gromacs.<br>I'm trying to run energy minimization on the system of a short peptide and a lipid bilayer.<br>The following is my top file.<br><br>++++++++++++++++++++<br>;<br>
#include "ffgmx.itp"<br>#include "../lipid.popc.itp"<br>#include "popc.itp"<br>#include "pro.itp"<br>#include "ions.itp"<br>#include "spc.itp"<br><br><br>[ system ]
<br>; name<br>Fusion peptide on POPC<br><br>[ molecules ]<br>; name number<br>Protein 1<br>POPC 128<br>Na 2<br>SOL 3655<br>+++++++++++++++++++<br><br><br><br>And I copied em.mdp with a little modification from the tutorial.
<br><br><br><br>+++++++++++++++++++<br>; User spoel (236)<br>; Wed Nov 3 17:12:44 1993<br>; Input file<br>;<br>cpp = cpp<br>define = -DPOSRES<br>constraints = none<br>integrator = steep
<br>nsteps = 100<br>;<br>; Energy minimizing stuff<br>;<br>emtol = 2000<br>emstep = 0.01<br><br>nstcomm = 1<br>ns_type = grid<br>rlist = 1
<br>rcoulomb = 1.0<br>rvdw = 1.0<br>Tcoupl = no<br>Pcoupl = no<br>gen_vel = no<br>++++++++++++++++++<br><br><br>After runing grompp I've got the following error message.
<br><br><br>++++++++++++++++++++++<br>Program grompp, VERSION 3.3.1<br>Source code file: topio.c, line: 388<br><br>Fatal error:<br>Invalid order for directive defaults, file ""/panfs/storage.local/scs/home/myunggi/gromacs-openmpi/share/gromacs/top/ffgmx.itp"", line 4
<br>++++++++++++++++++++<br><br>I think I have only one [ defaults ] section.<br>Does Anybody have an idea? What is wrong?<br><br>Have a great day.<br><br clear="all"><br>-- <br>Best wishes,<br><br>MYUNGGI YI<br>==================================
<br>KLB 419<br>Institute of Molecular Biophysics<br>Florida State University<br>Tallahassee, FL 32306<br><br>Office: (850) 645-1334<br><a href="http://www.scs.fsu.edu/~myunggi">http://www.scs.fsu.edu/~myunggi</a>