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