Hello Michale,
in parm99.dat the nonbonded section starts with MOD4 and RE. The second
column contains potential well depth epsilon for individual atoms. For the
atom pair, you just sum up.
eps (CT) 0.1094
eps (O2) 0.1094
eps (CT-O2) 0.2188
All the best,
Martin Lepsik
-------------
> Dear AMBERs,
>
> could you answer me, please, my simple question?
>
> How can I calculate epsilon (well depth) of L-J 12-6 potential e.g.
> for CT-O2 pair from FF param. file?
>
> Thank you in advance,
>
> Michal Otyepka
>
>
> *---------------------------------------------[*]-*
> | Department of Physical Chemistry |
> | Palacky University |
> | tr. Svobody 26, 771 46 Olomouc, Czech Republic |
> | |
> |ph. +420 58 563 4756 fax +420 58 563 4420|
> | |ù
> |http://fch.upol.cz |
> *-------------------------------------------------*
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Oct 03 2003 - 11:53:01 PDT
