[AMBER] force-filed parametrization for dichloromethane

From: daniele selli <daniele.selli.unimib.it>
Date: Wed, 21 Mar 2018 10:27:08 +0100

Dear AMBER users,

I am pretty new to the AMBER code, but I am trying to derive new parameters
for dichloromethane (DCM), which I would like to use as a solvent for my

Following the AMBER Advanced tutorial 27 for the PET polymer,
I was able to generate *.prepi parameters for DCM. I used Gaussian to
perform an ESP analysis and then a RESP fit with antechamber.

However, to test them I have generated a DCM box and performed NPT
molecular dynamics to be sure to have the proper density. My box shrink of
7%, meaning that my parameters give me a too dense DCM.

Do any of you know what I am doing wrong? It is something regarding
van der Waals interactions I am neglecting?

Thank you so much for you help,
Best Regards

Daniele Selli
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Received on Wed Mar 21 2018 - 02:30:03 PDT
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