Hey, <br><br>I'm a new GROMACS user using 4.5.1... I'm working through whatever tutorials I can find to learn the program. I'm having major problems using grompp... No matter which tutorial I'm working through, when I run the program to create a .trp file, I get an input/out error message. <br>
<br>I'm going to use the offical Water demo as an example. I have the conf.gro , spc216.pdb, topol.top, and grompp.mdp files in the default directory. I run grompp using the following command line from within the directory with the necessary input files:<br>
<br>/home/[usr]/bin/gromacs/bin/grompp -v -f grompp.mdp -c conf.gro -p topol.top -o topol_full.tpr <br><br>I've also tried running it without the -v tag... Just to experiment. When I enter the above command, I get the following output in the terminal: <br>
<br><br><br><br>Ignoring obsolete mdp entry ‘title’<br>Ignoring obsolete mdp entry ‘cpp’<br>Ignoring obsolete mdp entry ‘domain-decomposition’<br>Replacing old mdp entry ‘unconstrained-start’ by ‘continuation’<br>Ignoring obsolete mdp entry ‘dihre-tau’<br>
Ignoring obsolete mdp entry ‘nstdihreout’<br>Ignoring obsolete mdp entry ‘nstcheckpoint’<br>Sorry couldn’t backup mdpout.mdp to ./#mdout.mdp.1#<br><br><br>Program grompp, VERSION 4.5.1<br>Source code file: futil.c, line: 459<br>
<br>File input/output error:<br>mdout.mdp<br><br>For more information and tips for troubleshooting, please check the GROMACS<br>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br>
<br><br><br><br>I'm not sure why the program is having an issue here since I'm following the manual exactly. I also get a similar error whenever I try to run grompp using any other .mdp file as well... No idea what the program is telling me, either. <br>
<br>If anyone could give me input on this error, I'd greatly appreciate it. Thank you! <br><br><br>