Hello,
I'm trying to input a .esp file into antechamber and output a .mol2 file here is my input for antechamber:
antechamber -i AsnGly.esp -fi 26 -o AsnGly.mol2 -fo 2 -c 1 -gv 1 -ge AsnGly.esp -s 2 -j 5 -m 2 -rn AG
Running: /uufs/ember.arches/sys/pkg/amber/amber14/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
Running: /uufs/ember.arches/sys/pkg/amber/amber14/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Sorry, RESP charge needs a Gaussian output file (gout) with -gv = 0 or a gesp file with -gv = 1
I think I am including a Gaussian esp file, but I could be mistaken. (I run a RESP calculation and get a .esp file as an output)
Any suggestions?
Thanks,
Christopher McNary
Teaching/Research Assistant
P. B. Armentrout Group
315 S.1400 E. Rm 2020
Salt Lake City, Utah 84112
Lab ( 801) 581-7901
Cell ( 724) 344-8966
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Received on Mon May 19 2014 - 08:30:04 PDT
