Re: [AMBER] R.E.D, alkene isostere, Gly-Pro, P9501

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Fri, 10 Jan 2014 14:36:34 +0100

Dear Cecilia,

I correct one point from my previous email:

>> IMPROPER
>> CM-CT-CA-CT 1.0 180.0 2 Source
>
> i.e. will become CM-CT-CM-CT and consequently it should be found by
> R.E.D. Python using X -X -CM-HA

this is not true - you could use 'C -CM-CM-CT' or 'CM-CT-CM-HA' by analogy...
or compute the frequencies...

regards, Francois


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Received on Fri Jan 10 2014 - 06:00:04 PST
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