[gmx-users] g_energy non-interactive

Vitaly Chaban vvchaban at gmail.com
Fri Jan 23 14:16:07 CET 2009


It great!


JAL> 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...

JAL> http://wiki.gromacs.org/index.php/Making_Commands_Non-Interactive

JAL> -Justin

>> ===============================
>> 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
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