Re: [gmx-users] Input/Output error using grompp
Am 18.05.2009 um 13:26 schrieb Stefano Meliga: my command line is: >> grompp -r 4AKEpolHsol.gro -4AKEpolH.top -o 4AKEpolH.tpr -po 4AKEpolH.mdp what's your 2nd argument? the grompp.mdp is afaik mandatory - you can just create an empty one before, e.g. if you grompp for genion... touch dummy.mdp grompp -f dummy.mdp genion... Can it be an issue related with my cpp pre-processor? Gromacs 4 has it's own built in pre-processor from what I know. Best Martin ___ gmx-users mailing listgmx-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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Input/Output error using grompp
Stefano Meliga wrote: Hello, I can't get rid of an error occurring using grommp: --- Program grompp, VERSION 4.0.5 Source code file: futil.c, line: 330 File input/output error: grompp.mdp --- my command line is: >> grompp -r 4AKEpolHsol.gro -4AKEpolH.top -o 4AKEpolH.tpr -po 4AKEpolH.mdp I am not giving any mdp file in input because I didn't run an simulation yet. I want the preprocessed files .tpr and .mdp in output. Can it be an issue related with my cpp pre-processor? you have to provide this file. you could try touch grompp.mdp which will generate a default mdout.mdp file which you can modify. Thanks, Stefano ___ gmx-users mailing listgmx-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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- David van der Spoel, Ph.D., Professor of Biology Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. sp...@xray.bmc.uu.sesp...@gromacs.org http://folding.bmc.uu.se ___ gmx-users mailing listgmx-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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Input/Output error using grompp
Hello, I can't get rid of an error occurring using grommp: --- Program grompp, VERSION 4.0.5 Source code file: futil.c, line: 330 File input/output error: grompp.mdp --- my command line is: >> grompp -r 4AKEpolHsol.gro -4AKEpolH.top -o 4AKEpolH.tpr -po 4AKEpolH.mdp I am not giving any mdp file in input because I didn't run an simulation yet. I want the preprocessed files .tpr and .mdp in output. Can it be an issue related with my cpp pre-processor? Thanks, Stefano ___ gmx-users mailing listgmx-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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
