Try put Cl- under [ molecules ] [EMAIL PROTECTED] wrote: > > 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 > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > > ------------------------------------------------------------------------ > *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> > > ------------------------------------------------------------------------ > > _______________________________________________ > 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
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