[gmx-users] Can you help me ?

Mu Yuguang (Dr) YGMu at ntu.edu.sg
Fri Apr 6 04:40:01 CEST 2007

It seems the ions type not set.


Best regards



Dr. Yuguang Mu

Assistant Professor

School of Biological Sciences

Nanyang Technological University

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




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



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

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



*用搜狗拼音写邮件,体验更流畅的中文输入>> <http://goto.mail.sohu.com/goto.php3?code=mailadt-ta>  


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070406/4c471d50/attachment.html>

More information about the gromacs.org_gmx-users mailing list