Hello AMBER Users,
I recently posted here regarding the mixing of force fields (in my
specific case, GAFF2 and ff14SB) on a single residue. Thanks to the
assistance of of Dr. Anselm Horn and Mr. Carlos Simmerling, I was able to
develop a workflow that accomplishes this. However, I have run into a
separate issue during its implementation that I believe warrants its own
thread.
I have written a .frcmod file that contains manually-input parameters at
the surfactant head-tail boundary. However, when trying to save parameter
topology and coordinate files for these surfactants in LEaP, I am given the
error:
Error: **no torsion terms for o-c-N-CX.
However, this parameter is accounted for in the .frcmod file I created. I
suspect I have formatted the file incorrectly, but then my other manual
torsion parameters are read without issue.
I have attached a cleaned (single-attempt) leap.log file, as well as the
.frcmod file I wrote. Any assistance is much appreciated!
-NDB
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Received on Thu Feb 24 2022 - 07:00:03 PST
