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.
Osamu
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
