[gmx-users] C6 and C12 or sigma and epsilon.

Vitaly Chaban vvchaban at gmail.com
Sat Jul 5 12:38:48 CEST 2008


Is there a possibility when constructing the own .itp file to point
out Lennard-Jones (12, 6) parameters not in the form of C6 and C12 but
as sigma and epsilon.

Is there any key to switch this option?


Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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