Hello!
I'm trying to fit RESP charges using Antechamber to the carbocation intermediate of estrone <-> estradiol (C17 carbon positively charged, missing 1 hydrogen)
1. I've optimized the system using Gaussian16 at B3LYP/6-31G* and ran a frequency analysis to confirm local minima.
1. I've then done a HF/6-31G* calculation in Gaussian16 with Pop=MK IOp(6/33=2,6/41=10,6/42=17) to obtain electrostatic potentials.
2. Finally, I've requested GAFF atom types and RESP fitting using
>antechamber -fi gout -fo mol2 -c resp -i cat.log -o CAT.mol2 -rn CAT -a amber -pf y
Running antechamber, I received:
Warning: The assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase PSCUTOFF in define.h and recompile bondtype.c
(be cautious, using a large value of PSCUTOFF (>100) will
significantly increase the computation time).
I've done the same for the other forms of estrone/estradiol without any complaints from antechamber.
Can I ignore this warning and go ahead with using the obtained RESP charge, or should I do as the warning recommends (adjust parameters, increase PSCUTOFF).
I'm fitting RESP charges for an ONIOM calculation.
Thank you for your assistance!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 13 2022 - 08:30:02 PDT
