[AMBER] Antechamber

From: Caterina Bianchi <caterina.bianchi.ehu.es>
Date: Thu, 9 Jun 2011 16:09:57 +0200

Dear AMBER users,

I want to calculate the charges of methyl-cytosine base using the RESP
charge fitting procedure. I built my molecule (1,5-dymethylcytosine) and on
the position 1 I put the cap (another methyl group). Assuming that the
methyl-cytosine base has a charge of -0.0631 (the same as cytosine on AMBER
FF03), my cap (the methyl on position 1) must to have a charge of +0.0631 so
the whole residue will be neutral. How can I fix the charge on the
methylgroup to +0.0631 in Antechamber?


AMBER mailing list
Received on Thu Jun 09 2011 - 07:30:04 PDT
Custom Search