[gmx-users] error running gromacs usinh charmm force field

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 17 13:11:22 CET 2008

Take a look at the other force field files in the same directory.  What files
are there (.rtp, .atp, .hdb, etc)?  You are still missing a lot of files. 
Search the mailing list archive for charmm; I recall seeing a few posts
regarding where to download the necessary components, but I have never used
them so I can't help much more than that.


Quoting sarbani chattopadhyay <sarbani_c84 at rediffmail.com>:

>   hi,
>      I am trying to run gromacs using charmm force field.
>     I run the perl program convert_charmm_to_gromacs.pl on the charmm force
> field input
> file.
> the following 2 files were generated
>                                                        ffcharmmbon.itp
>                                                        ffcharmmnb.itp
> these were added to "/usr/local/gromacs/share/gromacs/top"  and GMXLIB path
> was set as
>  "export GMXLIB=/usr/local/gromacs/share/gromacs/top"
> the 'pdb2gmx' command was run using the command:
>  "pdb2gmx -f 1aoc-PPF.pdb -ff charmm -ignh -ter"
> but the following error message is coming
> "Library file ffcharmm.rtp not found in current dir nor in your GMXLIB path."
> Please help to solve this problem.
> thanks in advance.


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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