AMBER Archive (2000)

Subject: sander test /Amber6

From: Giulio Rastelli (giulio_at_caesar.unimo.it)
Date: Fri Oct 20 2000 - 03:29:03 CDT


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 -------------------------------------