Dear AMBERI have implemented new PM3 parameters for one ion inside qm2_params.h, and I have recompiled AMBER. Aslo, I have changed the #REFERENCE: title for that ion.After using the new parameters I have adoubt about using the new parameters where I found my QM/MM out put says
3.1 QM CALCULATION INFO--------------------------------------------------------------------------------
QMMM: SINGLET STATE CALCULATIONQMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 84
| QMMM: Parameter sets in use:| QMMM: C : J.J.P.STEWART, JCC, 10, 209 (1989)
Here, I found the original reference title (NOT the modified one, where I have changed this title).Is that indication of using the original PM3 parameters?How can I ensure Sander used my implemented PM3 parameters?Thanks in advanceS.Bill
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Received on Mon Feb 08 2010 - 16:00:02 PST
