[gmx-users] RE: Is there any option to output interaction energy based on energy groups?

[Vitaly Chaban]

>       Is there any option to output  total  interaction energy
> (without *internal
> energy*)  based on energy groups?

I don't know such. But it seems very easy to sum the terms which are
output.


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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