[gmx-users] Re: gmx-users Digest, Vol 51, Issue 21

[servaas michielssens]

In the [ defaults ] section change the combination rule.


servaas



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
> 
>