[gmx-users] Error message in reading AMBER's mdcrd files?

a a patd_2 at hotmail.com
Sun Apr 8 18:05:32 CEST 2012


Dear Sir/Madam,
I have problem to read in mdcrd files.
I followed the procedures in the manual to 
(1) installed VERSION 4.5.5 gromacs
(2) installed VMD 
(3) in the .bashrc file, I added a line
export VMD_PLUGIN_PATH=/home/vmd_ied/lib/vmd/plugins/LINUX/molfile
(4) In the above molfile, I got all these so files:
avsplugin.so       dtrplugin.so      msmsplugin.so      tinkerplugin.sobabelplugin.so     dxplugin.so       namdbinplugin.so   uhbdplugin.sobasissetplugin.so  edmplugin.so      netcdfplugin.so    vaspchgcarplugin.sobgfplugin.so       fs4plugin.so      parm7plugin.so     vaspoutcarplugin.sobinposplugin.so    gamessplugin.so   parmplugin.so      vaspparchgplugin.sobiomoccaplugin.so  graspplugin.so    pbeqplugin.so      vaspposcarplugin.sobrixplugin.so      grdplugin.so      pdbplugin.so       vaspxdatcarplugin.socarplugin.so       gridplugin.so     phiplugin.so       vaspxmlplugin.soccp4plugin.so      gromacsplugin.so  pltplugin.so       vtfplugin.socorplugin.so       jsplugin.so       pqrplugin.so       webpdbplugin.socpmdplugin.so      lammpsplugin.so   psfplugin.so       xbgfplugin.socrdplugin.so       maeffplugin.so    raster3dplugin.so  xsfplugin.socubeplugin.so      mapplugin.so      rst7plugin.so      xyzplugin.sodcdplugin.so       mdfplugin.so      situsplugin.sodlpolyp
 lugin.so    mol2plugin.so     spiderplugin.sodsn6plugin.so      moldenplugin.so   stlplugin.so
(5) I tested if I could run the gromacs as follows:
/usr/local/gromacs/bin/g_covar_d -s test.pdb -f test.mdcrd -o -v
(6) However, the following error message appeared.
==================================================Program g_covar_d, VERSION 4.5.5Source code file: trxio.c, line: 870
Fatal error:Not supported in read_first_frame: test.mdcrdFor more information and tips for troubleshooting, please check the GROMACSwebsite at http://www.gromacs.org/Documentation/Errors==================================================

Please kindly instruct if I have done anything wrong here.  Many thanks.
Catherine























 		 	   		  
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