[gmx-users] error running gromacs usinh charmm force field
Mark.Abraham at anu.edu.au
Thu Jan 17 13:48:18 CET 2008
sarbani chattopadhyay wrote:
> 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
> the following 2 files were generated
> 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
It might be necessary to update FF.dat to include the line "ffcharmm
You'll notice in the comments in my script that I point out that I'm not
supplying any topology files - particularly residue topology files such
as the missing .rtp causing your error. Unfortunately the link I
provided to a source that does include such an .rtp file was on the old
GROMACS webpage, and is no longer available -
I have a copy of charmm_gromacs.tar.gz and am happy to mail this to
anyone who inquires off-list.
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