sander test /Amber6

From: Giulio Rastelli <giulio_at_caesar.unimo.it>
Date: Fri 20 Oct 2000 10:29:03 +0200

Hi all,

I have found many diffs running the tests of sander with
Amber 6 (SGI 6.5.8). Most of them arise from very different
dihedral energies. For example, in the dhfr dir:
< NSTEP = 1 TIME(PS) = 510.051 TEMP(K) = 302.02 PRESS =
0.00
< Etot = -57716.6180 EKtot = 14145.7441 EPtot =
-71862.3622
< BOND = 452.1690 ANGLE = 1277.0334 DIHED =
968.3542 

---
>  NSTEP =     1  TIME(PS) =  510.051  TEMP(K) =   302.03  PRESS =
0.00
>  Etot   =  -53336.9879  EKtot   =   14146.1709  EPtot      =
-67483.1589
>  BOND   =     452.1690  ANGLE   =    1277.0334  DIHED      =
5347.5575
I don't know if this is a known thing (couldn't find it on the
amber web), but would be willing to understand why.
Thanks
Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
-------------------------------------
tel 0039-059-2055145
fax 0039-059-2055131
-------------------------------------
Received on Fri Oct 20 2000 - 01:29:03 PDT
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