[gmx-users] Cross-correlation maps

James Starlight jmsstarlight at gmail.com
Wed Aug 15 16:28:29 CEST 2012


Dear Gromacs users!


I want to obtain Cross-correlation maps ( for indication of the
cross-correlated fluctuations of the residues).
The example of such maps can be found here
http://pubs.acs.org/doi/abs/10.1021/ja076046a

 I found that modificied version of the G_covar from users
contributions can do such things. But because of the older version of
that program (3.3.3) I've obtained the below error using it with 4.5.5
gromacs


Reading file md_GO.tpr, VERSION 4.5.5 (single precision)

-------------------------------------------------------
Program g_covar_mod, VERSION 3.3.3
Source code file: tpxio.c, line: 1192

Fatal error:
reading tpx file (md_GO.tpr) version 73 with version 40 program
-------------------------------------------------------


Is there newest versions of the G_covar for such things or
alternativelly any others ways to calculate such correlations maps ?

Thanks for help

James



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