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)
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
