VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Mar 26 2013 - 12:15:00 CDT

Hello:
At the Dept in Pisa, on a Linux machine, VMD 1.9.1, I was trying to
parameterize (NO nitric oxide) for charmm27, in view of NAMD. At the
Water Inter step, with indexes for both atoms as "acceptors" (as
suggested by "Autodetect ind', and as it is reasonable), charge 0,
mult 2, default Route #RHF/6-31G* Opt=(Z-matrix, MaxCycles=100), the
gauss input turned out to be zero bytes, although no error message or
log file could be seen.

Any suggestion from this scanty description? Notice that the OptGeom
step could be carried out with no problems on the same hardware/softw,
by simply correcting the multiplicity in the FFTK gauss input
generated file.

Thanks for advice
francesco pietra

I could only re-try on next travel to Pisa. Incidentally, is any
Gamess-US implementation in FFTK; that code is familiar to me, Gauss
not.