[AMBER] 1-4 vdW, GB MM difference

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From: Jimmy Heimdal <Jimmy.Heimdal.teokem.lu.se>
Date: Thu, 16 Apr 2009 12:57:01 +0100

Hi everyone

I try to calculate MM-(PB/GB)SA energies, and get a strange 1-4 vdW
energy difference between a GB and MM calculation.

Energies for GB.
  BOND = 166.9817 ANGLE = 685.7762 DIHED =
3438.4813
  VDWAALS = -3218.8913 EEL = -27411.0184 EGB =
-2741.2845
  1-4 VDW = 4830.2957 1-4 EEL = 18209.8251 RESTRAINT =
0.0000

Energies for MM.
  BOND = 166.9817 ANGLE = 685.7762 DIHED =
3438.4813
  VDWAALS = -3218.8913 EEL = -27411.0184 HBOND =
0.0000
  1-4 VDW = 1210.8295 1-4 EEL = 18209.8251 RESTRAINT =
0.0000

The result is the same with both amber 9 and 10. Is this a bug?
I attach prmtop prmcrd and input files for testing.

Thank you for your help.

Jimmy Heimdal
jimmy.heimdal.teokem.lu.se
tel +46462224915

text/plain attachment: sander.in4

text/plain attachment: sander.in6

application/x-gzip attachment: prmcrd3-nowat.gz

application/x-gzip attachment: prmtop3-nowat.gz

text/plain attachment: ATT00002.txt

Received on Fri Apr 17 2009 - 01:14:40 PDT