[AMBER] About multiconformations RESP fitting

From: Marion, Antoine <antoine.marion.tum.de>
Date: Wed, 23 Nov 2016 15:39:16 +0000

Dear Amber community,

I am trying to reach a better understanding of the RESP procedure.
In particular, I am interested in multiconformations RESP fitting.

I have followed the explanations of the tutorial (http://ambermd.org/tutorials/advanced/tutorial1/section1.htm)
and adapted it to my problem (modified alanine dipeptide).
The programs are running well and after a few corrections of inputs, I get results that seem very reasonable.

My concern is about the theory behind.
I understood (by trying) that the way in which the different conformations are taken into account is not a simple average.
Then, I tried to vary the weight of each conformation (say confA and confB).
To my surprise, when setting the weight of confB to zero, I get a (very) different result than when I do a RESP fitting on confA only.
I might have miss one equation, but I could not find where the weighting factors are used.

I would greatly appreciate some directions to understand this matter.

Another question:
Would a simple average of the atomic charges (weighted or not) be also acceptable to account for both conformations?

Thanks in advance.

Best regards,
Antoine MARION
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Received on Wed Nov 23 2016 - 08:00:03 PST
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