On Thu, Feb 05, 2004, Carsten Detering wrote:
>
> The difference in the tp.prepin files are less dramatic, but some of the
> values have opposite signs, which worries me a little:
>
> 10,15c10,15
> CG ca ... -0.119
> H32 ha 0.143
> CD1 ca -0.114
> H29 ha 0.135
> CE1 ca -0.137
> H30 ha 0.133
> ----
> CG ca ... 0.202
> H32 ha 0.165
> CD1 ca -0.459
> H29 ha 0.200
> CE1 ca -0.092
> H30 ha 0.131
> 17,22c17,22
> H31 ha ... 0.133
> C6 ca -0.145
> HE2 ha 0.130
> CD2 ca 0.017
> S15 sh -0.256
> H19 hs 0.191
> ----
> H31 ha ... 0.126
> C6 ca -0.159
> HE2 ha 0.120
> CD2 ca -0.080
> S15 sh -0.226
> H19 hs 0.182
These differences are way too big. I personally have never had any luck
using mopac7. There are "mopac.out.save" files in the test directories.
You should compare your mopac.out files to those...see if the total energies,
geometries, charges, etc. give any hints as to what is going on. We are
pretty sure that the results in the .save files reflect the correct behavior.
...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Feb 05 2004 - 21:53:01 PST
