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
systems.
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
a
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
