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
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--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
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