From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Apr 01 2020 - 05:49:53 CDT
Hello
With a QMMM (NAMD_Git-2020-02-24_Linux-x86_64-multicore on my home on the
cluster) for a nucleic-smallmolecule system in TIP3, immediate crashwith
error
UNABLE TO FIND ANGLE PARAMETERS FOR CG331 NG2R51 CG3RC1 (ATOMS 3958 C5,
3967 N, 3968 C15) [atom names added by myself]
Actually, params for the requested angle are present in the .str file
CG3RC1 CG3C52 CG3RC1 58.00 105.30
This issue did not arise with minimizations and heating for the above
system. I can also add that QMMM for a variety of similar systems,
differing only slightly (and not for the atoms at issue) in the
"smallmolecule" went on without any issue.
The issue was reproduced on launching the simulation at the cluster from
scratch and I fall short of realizing from where the issue can arise.
Thanks for suggestions
francesco pietra
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