[gmx-users] g_energy non-interactive

David van der Spoel spoel at xray.bmc.uu.se
Fri Jan 23 12:57:40 CET 2009


Vitaly Chaban wrote:
> Hi,
> 
> Is there a possibility to control g_energy output via command line
> without interactive selection? I have found nothing about this in the
> help message.
> 
> We have a bunch of the alike systems, so we exactly know what numbers
> correspond to the wanted energy terms. If there many alike systems it's very
> inconvenient to process every ener.edr by hand...
> 

echo " 7 9 0 " | g_energy

see wiki.
> 
> 
> ===============================
> Vitaly V. Chaban, Ph.D.(ABD)
> School of Chemistry
> V.N. Karazin Kharkiv National University
> Svoboda sq.,4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua,vvchaban at gmail.com
> skype: vvchaban, mob.: +38-097-8259698
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se



More information about the gromacs.org_gmx-users mailing list