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

[Vitaly Chaban]

Hi,

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?

Thanks.

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