I am trying to convert a .mol2 into a Gaussian z-matrix, and it works for
some molecules, but for others I get an error.
INPUT:
antechamber -i file.mol2 -fi mol2 -o file.gzmat -fo gzmat
OUTPUT:
WARNING: the sequence order of the atoms has some problem, readjust it
Any ideas?
Thanks,
Zach
_____________________
Zachary S. Davis
Graduate Research Assistant, Zwier Group
Purdue University Chemistry
560 Oval Drive, Box 390
West Lafayette, IN 47907
Tel.: (765) 494-7792
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 23 2011 - 10:30:03 PDT
