[gmx-users] Problem with reading AMBER trajectories

anu chandra anu80125 at gmail.com
Fri Oct 18 06:21:46 CEST 2013


Dear Gromacs users,

I am trying to use Gromacs to read AMBER trajectories (mdcrd) for doing few
analysis. Unfortunately I ended-up with the following error.

############################################################
GROMACS will now assume it to be a trajectory and will try to open it using
the VMD plug-ins.
This will only work in case the VMD plugins are found and it is a
trajectory format supported by VMD.

Using VMD plugin: crd (AMBER Coordinates)

Format of file md.crd does not record number of atoms.

-------------------------------------------------------
Program g_covar, VERSION 4.6.1
Source code file: /usr/local/gromacs-4.6.1/src/gmxlib/trxio.c, line: 1035

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



While browsing through the GROMACS mail-list, I came to know that it might
be a problem with DLOPEN libraries. So I recompiled Gromcas with cmake
using the following command

############################################################
CMAKE_PREFIX_PATH=/usr/include/libltdl cmake
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs -DCMAKE_C_COMPILER=gcc
-DCMAKE_CXX_COMPILER=g++ -DFFTWF_LIBRARY=/usr/lib/libfftw3f.a
-DFFTWF_INCLUDE_DIR=/usr/lib/ ../
############################################################

But, the same problem came-up again. Can anyone help me to figure out what
went wrong with my Gromacs installation?

Many thanks in advance.

Regards
Anu



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