AMBER: How does leap choose params ?

From: <>
Date: Wed, 14 Sep 2005 16:47:14 +0200 (CEST)

Dear amber users,

I have been doing several tests about what is leap exactly doing when
generating prmtop file from the parmsets available.

Presumably, NTPRA unique dihedrals are chosen, and their parameters appear
in the prmtop file but:

Is there any way of knowing which are the parameters that appear in

I have found that depending on the value of the barrier in some additional
parameters in a frcmod, NTPRA=14 or NTPRA=16 in the prmtop (if some have
the same value, they do not appear ... why? )

It seems to me, that something is not working properly I had a deep look
at the mail archive and I suspect that overriding
parameters; wildcards overrides specific or not, and all this stuff is
not very clear.

Please, any help is appreciated.


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Received on Wed Sep 14 2005 - 15:53:00 PDT
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