On Tue, Aug 27, 2013 at 7:05 PM, vidhya sankar <scvsankar_...@yahoo.com> wrote: > Dear Justin thank you for your Previous reply > I am following your methane/water free energy tutorial > I have Generated All .mdp files wiht Different LAMBDA value But When I Run > job using Your Job.sh script > in usr/local/gromacs4.6.2/bin I have Received the Following error ( I ma > running this script by keepig in BIN directory)
Don't. Your root privileges have just been revoked. :-) Learn to source GMXRC like the installation instructions say. Mark > root@vidhyasankar-desktop:/usr/local/gromacs4.6.1/bin# ./job.sh ( the error > is as follows) > > > Free energy home directory set to /usr/local/gromacs4.6.1/bin/Free_Energy > .mdp files are stored in /usr/local/gromacs4.6.1/bin/Free_Energy/MDP > Starting minimization for lambda = 0... > ./job.sh: line 28: grompp_d: command not found > ./job.sh: line 30: mdrun_d: command not found > ./job.sh: line 41: grompp_d: command not found > ./job.sh: line 45: mdrun_d: command not found > Minimization complete. > Starting constant volume equilibration... > ./job.sh: line 60: grompp_d: command not found > ./job.sh: line 62: mdrun_d: command not found > Constant volume equilibration complete. > Starting constant pressure equilibration... > ./job.sh: line 77: grompp_d: command not found > ./job.sh: line 79: mdrun_d: command not found > Constant pressure equilibration complete. > Starting production MD simulation... > ./job.sh: line 93: grompp_d: command not found > ./job.sh: line 95: mdrun_d: command not found > Production MD complete. > Ending. Job completed for lambda = 0 > > How to Solve it > > Thanks InAdvance > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
