[gmx-users] Can you help me ?

[Mu Yuguang (Dr)]

It seems the ions type not set.

 

Best regards

Yuguang

 

Dr. Yuguang Mu

Assistant Professor

School of Biological Sciences

Nanyang Technological University

60 Nanyang Drive  Singapore 637551 Tel: +65-63162885 Fax: +65-67913856

http://genome.sbs.ntu.edu.sg/Staff/YGMu/index.php

 

________________________________

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of job560 at sohu.com
Sent: Friday, April 06, 2007 10:15 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Can you help me ?

 

when I use the following command ,there always a error message.Can you help me ? Thank you very much !

command: grompp -f em.mdp -c trp_b4em.gro -p trp.top -o trp_em.tpr
                         

error message:
   .
   .
creating statusfile for 1 node...
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
checking input for internal consistency...
calling /usr/bin/cpp...
processing topology...
Generated 279 of the 1225 non-bonded parameter combinations
Excluding 3 bonded neighbours for Protein 1
Excluding 3 bonded neighbours for IN4 1
Excluding 2 bonded neighbours for SOL 4145
Cleaning up temporary file gromppD2IkOr
-------------------------------------------------------
Program grompp, VERSION 3.3
Source code file: toppush.c, line: 1264
Fatal error:
No such moleculetype Cl
-------------------------------------------------------

 

enviroment:


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
extra information:
     OS:  Red Hat Linux AS4
   fftw:  fftw-3.1.2.tar.tar
gromacs:  gromacs-3.3.tar.gz

installation :
1.fftw
./configure --enable-float
make
make install 
2. gromacs
./configure    CPPFLAGS="-I/gromacs/gromacs-3.3/include"  LDFLAGS="-L/gromacs/fftw-3.1.2/libbench2"  
make 
make install
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 

________________________________

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