Anirban Ghosh a écrit :
Hi ALL,
I have a system of beads with which I ran a CGMD (coarse grained MD)
using NAMD. Now I want to do a PCA analysis of this system using
GROMACS. So I converted the trajectory in .trr format
Convert a dcd file into a trr file is not that straightforward. How did
you do that?
and made an index file of the entire system (45 beads). But now when I
try to run g_covar using the group consisting the entire system, for
least square fit and covariance analysis, it is giving Segmentation
Fault. Am I doing anything wrong. Any suggestion is welcome.
You probably also need a tpr file. To create it, you need the parameters
of your force field (in Gromacs format), the topology of each molecule
you've got in your system (still in Gromacs format) and to run grompp.
Depending on the original format of your force field, in can be quite
difficult to do the file format conversion.
Hope that helps...
Nicolas
Regards,
*Anirban Ghosh*
*Grade Based Engineer
Bioinformatics Team
Centre for Development of Advanced Computing (C-DAC)
Pune, India
*
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