On Tue, May 30, 2017, Loris Moretti wrote:
>
> In the gaff parameters file dat/leap/parm/gaff2.dat the line
> corresponding to the angle term I need is:
>
> cx-cx-n3 114.892 59.590 SOURCE4_SOURCE5 400 0.3281
>
> In the literature one can find that such angle should be around 114
> degrees. So, my guess is that the 2 values have been exchange by
> mistake, in fact once replaced the simulation went fine.
Thanks for reporting this....cc-ing to Junmei for his input. Junmei:
Some of the cx-cx-XX entries look quite odd: e.g. compare cx-cx-n3 to
cx-cx-na. But I suspect this is more of an atom-typing glitch than a
transposition of values. It looks like antechamber is expecting cx-cx-n3
to be in a three-member ring, but that is not happening here (cf. pictures
as
http://archive.ambermd.org/201705/0351.html).
Loris: can you post the pdb file you fed to antechamber? We'll try to
get to the bottom of this.
...thanks...dac
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Received on Tue May 30 2017 - 07:00:02 PDT
