From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Feb 23 2019 - 14:34:22 CST
---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Sat, Feb 23, 2019 at 5:38 PM
Subject: QM-MM NAMD-ORCA broken symmetry
To: NAMD <namd-l_at_ks.uiuc.edu>
Sorry, orca requests nr electrons
fp
Hi
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
multiplicity.
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.
Thanks
francesco pietra
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