[gmx-users] How to set the VMD_PLUGIN_PATH for gromacs analysis?

a a patd_2 at hotmail.com
Sat Mar 31 05:47:28 CEST 2012


Dear Sir/Madam,
I am trying to run covar using mdcrd file.
I installed the vmd and gromacs 4.5.5. to my computer. I also set the VMD_PLUGIN_PATH by adding a line in .bashrc file in my home directory.
VMD_PLUGIN_PATH=/home/cmche/AnnieSoftwares/vmd_ied/lib/vmd/plugins/LINUX/molfile
When I did the following command: /usr/local/gromacs/bin/g_covar_d -s average.pdb -f md0.mdcrd -o -v
I get the following error message.
-------------------------------------------------------
Program g_covar_d, VERSION 4.5.5
Source code file: trxio.c, line: 870

Fatal error:
Not supported in read_first_frame: md0.mdcrd
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

Thanks to Francesco, I know we should be able to readin AMBER's mdcrd files, did I do anything wrong here?  Could you mind to let me if I still did anything wrong here?
Best regards,
Catherine


Hi Catherine,
you should install any gromacs *4.5.x*, and then you can use gromacs
with each trajectory supported by VMD because gromacs is able to use VMD plugin
to
perform trajectory reading.
Basically:
1) Install the latest gromacs version
2) Install VMD
3) Set the variable VMD_PLUGIN_PATH to contain the complete path of the
molfile vmd directory.
   In my case, for example:  VMD_PLUGIN_PATH=/apps/vmd/1.9/**lib/vmd
/plugins/LINUXAMD64/**molfile

Francesco 		 	   		  
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