AMBER Archive (2009)

Subject: Re: [AMBER] sqm x mopac in AmberTools 1.3

From: case (
Date: Tue Dec 29 2009 - 13:49:26 CST

On Tue, Dec 29, 2009, Alan wrote:
> I tried to modify line 555 in amber11/src/antechamber/charge.c to :
> wpdb_optimized("sqm.out",atomnum,atom,2);
> recompiled everything again, and tested, but no file 'sqm.pdb' showed up.

I agree...more than this change is required to get the output formatted as a
pdb file. But the coords are still there in the sqm.out file, which (for now)
you could cut and paste into a pdb file.


AMBER mailing list