| 11:45:23 AM PDT - Thu, Oct 25th 2012 |
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Greeting,
I have a question regarding the RESP charges.
I built a polymer. I increased the carbon atoms each time by one ..I got a model now made of 9 atoms
I did a geomtry optimization along with RESP charges fitting.
I know that I should stop increasing atoms when the internal segments charges are constants is this right? my question is the internal means all atoms without the two at the ends? if I want to write a topology for this brand new residue to get the charges by averaging them is there is any tutorial for that
Thank you for you help,
Spring
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