[gmx-users] how to generate a *.mdp file?
feenstra at few.vu.nl
Fri Sep 10 17:49:15 CEST 2004
Maria Sabaye Moghaddam wrote:
> I am very new with gromacs. I am at the initial stages of getting
> a trihelix in water simulation going. I have generated the *.gro and
> *.top files, but I don't know how to generate an *.mdp file. I copied the
> one from the "Getting Started" section, but I am getting error messages
> filename_A.itp : No such file or directory
> filename_B.itp : " " " " "
This probably has nothing to do with your choice of mdp options. Your .top
file refers to (several) .itp file(s), which apparently cannot be found.
You mention that you generated your .top file, I assume that was using
pdb2gmx. pdb2gmx should have generated the corresponding .itp files in
addition to the .top file. Maybe you missed them when copying/moving things
to a different place?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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