On 1/24/13 7:21 AM, James Starlight wrote:
Dear Gromacs Users!
In the gromacs-4.6 version I have some problems with the trp files
obtained after reduction of atom subset via
tpbconv -f initial.tpr -n index -o reduced.tpr
where in index file reduced atom sub set was defined ( e.g c-alpha
atoms from the protein only )
then I'm using g_Covar to calculate covariance matrix from my
trajectory also with reduced atom subset and obtain error
g_covar -f xz.xtc -s reduced.tpr -o EDA_eigenval.xvg -v
EDA_eigenvec.trr -av EDA_average.pdb -tu ps
Program g_covar, VERSION 4.6
Source code file:
/home/own/Documents/distr/gromacs-4.6/src/gmxlib/mtop_util.c, line:
932
Software inconsistency error:
Position restraint coordinates are missing
the same error was obtained with other commands wich also require tpr
file as the input
How it could be filed?
Create a .tpr file that doesn't use position restraints.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
