sander_classic: bond energy problem

From: Miyashita, Osamu <>
Date: Mon 07 May 2001 14:28:03 -0700

Hi Everyone,

I have a problem for running sander_classic. The bond energy in the output shows
strange value. I found that there is no problem when I use shorter cutoff.

For the same structure
BOND = 1546.2723 for cutoff 8 ang
BOND = 0.0320 for cutoff 20 ang

Angle and torsion energies are same for both cut off distance.
Eel and Vdw energies are difference, of course.

I tried to make all parameters in size.h, but it doesn't change.

Host is MIPS R10000 IRIX64 version 6.5. I am using SGI compiler.
I just use Machine.sgi for MACHINE file.

What is the problem? I shall attache my two output files for cutoff 8 (min_8_out) and cutoff 20 (min_20_out). Please help me.

Thank you.

Attachment Converted: "c:\eudora\attach\min_8_out.txt"

Attachment Converted: "c:\eudora\attach\min_20_out.txt"
Received on Mon May 07 2001 - 14:28:03 PDT
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