Re: amber-developers: Serious problems with Antechamber runs due to faulty Mopac in AmberTools?

From: David A. Case <>
Date: Thu, 10 Jul 2008 22:04:23 -0700

On Thu, Jul 10, 2008, Ross Walker wrote:
> There appear to be some serious issues with the use of mopac in the charge
> derivation. My installation is good and all the test cases pass including
> the sustiva test case. However if we take a close look at the mopac output
> generated in this test case (the same system that is actually used in the
> tutorial) the mopac output doesn't seem to make any sense.

I don't see the problems you are having: on cygwin/g77, the mopac.out file
I get is essentially indistinguishable from (only timing
numbers are different).

But it does seem to happen with x86_64 version of g77.

Can you try gfortran (assuming you are using g77 now?) (I'm using gfortran
4.4.0; )

Of course, the long term plan is to use the semiempirical codes inside
sander (presumably in a stripped-down version). So you get that done :-)

Received on Sun Jul 13 2008 - 06:07:40 PDT
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