On Wed, Feb 23, 2011, Jorgen Simonsen wrote:
> Thanks that helped a lot so the nonb for NB from Histidine is the same
> as nitrogen?
>
> N 1.8240 0.1700 OPLS
There is a list of "atom equivalences in the parm99.dat file, that includes
this line:
N NA N2 N* NC NB NT NY
This means that all these atom types have the same Lennard-Jones parameters,
and only the first one ("N" in this case) is listed in nonbonded section.
....dac
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Received on Wed Feb 23 2011 - 07:00:05 PST
