Dear Prof. David,
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.
Is there something else I can do?
Thinking aloud, I am afraid that routine 'wpdb_optimized' may not know well
what to do with 'sqm.out' file due to its format, could it be that?
Many thanks in advance,
Alan
On Wed, Dec 23, 2009 at 03:50, David A. Case <case.biomaps.rutgers.edu>wrote:
> The final coordinates are in the sqm.out file. You could also uncomment
> line 555 in amber11/src/antechamber/charge.c, to have antechamber write
> the optimized coordinates as it has done with mopac.
>
--
Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Dec 29 2009 - 11:00:02 PST
