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noid-group / BOCS

Bottom-up Open-source Coarse-graining Software
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Possible Error in the methanol example? #1

Closed wwang2 closed 6 years ago

wwang2 commented 6 years ago

I have a problem running AA simulation for the 1-site methanol example, it is a GROMACS error. I have just started to try to play with BOCS, but I am really new to GROMACS.

When I issue the command grompp -f methanol.mdp -c methanol.gro -p methanol.top -o methanol.tpr

It produces the following error:

Program gmx grompp, VERSION 5.1.2 Source code file: /build/gromacs-z6bPBg/gromacs-5.1.2/src/gromacs/gmxpreprocess/topio.c, line: 661 Fatal error: Syntax error - File ffoplsaa.itp, line 1 Last line read: '

error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/forcefield.itp" etc.'

For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors

Hope this is the right place to bring this issue up.

njhdunn commented 6 years ago

This test was originally developed under gromacs 4.5.3, when the ffoplsaa.itp file was a top-level file in the gromacs force field directory. You can edit line #1 in methanol.top to read: #include "oplsaa.ff/forcefield.itp" and it should work in gromacs 5.1. I've committed the change here as well so any new pulls from the repository will be gromacs 5.x compatible.

wwang2 commented 6 years ago

Solved. That was easy. Thanks !!

Sadiyahafroz commented 1 year ago

I have question , related to the same error what if i am not using OPLS force field?

rszukalo commented 1 year ago

The algorithm can work with any force field, it does not have to be OPLS. The force-matching algorithm uses whatever forces are present in the trajectory, regardless of the force field used.