QM-MM NAMD-ORCA broken symmetry

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Feb 23 2019 - 10:38:42 CST

Setting broken symmetry DFT with ORCA requires a block with multiplicity
for both parts. Setting that, and commenting out the line specifying
multiplicity in NAMD conf file, leads to crash. NAMD wants to see the

Is that any reason not to do like with MOPAC, i.e., setting the
multiplicity directly in the block to the QM program?

As far as I can see in the lab, my system is bs, which can not be treated
with semiempirical.


francesco pietra

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