[AMBER] RESP Charge Fit - Intramolecular Hydrogen Bond

From: Yip Yew Mun <yipy0005.gmail.com>
Date: Tue, 30 Jun 2015 22:48:36 +0800


I wish to derive a relationship between charge transferred in backbone hydrogen bond and the hydrogen bond distance. I optimised and calculate the ESP a molecule that consists of 2 capped-ALAs with their backbone atoms facing each other forming a hydrogen bond with gaussian03 @ HF/6-31g* level. I then ran a 2-stage RESP fit. The fitting seems fine for the backbone atoms but not the methyl, methylene and the methane groups. While I know it’s not advisable to do RESP fits on molecules that contain intramolecular hydrogen bond, I wish to ask if there is a way if I really want to do something like that.

Thanks in advance for all the inputs given. :)

Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences | Nanyang Technological University | Singapore 639798
Tel: (+65) 97967803 | Email: yipy0010.e.ntu.edu.sg | GMT+8h

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Received on Tue Jun 30 2015 - 08:00:04 PDT
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