On Mon, Jun 12, 2006, Evan Kelly wrote:
>
> As per the conversation below, here are the inputted (to
> antechamber) .pdb file and the resulting prepi file. I call parmchk as:
>
> parmchk -i VLB.prep -o VLB.frcmod -f prepi
Try the following (works for me):
antechamber -i VLB.pdb -fi pdb -o VLB.mol2 -fo mol2
parmchk -i VLB.mol2 -f mol2 -o foo
We are really encouraging everyone to use the mol2 format rather than the
prepi/prepc formats. Junmei may be able to track down and fix the bug
in parmchk with prepi input, but until that happens, I hope the above
will provide a workaround.
The "prep" formats will probably be retired in future versions of Amber,
so see if using mol2 will serve your needs.
Thanks for the report....regards.....dac
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Received on Sun Jun 18 2006 - 06:07:11 PDT
