AMBER Archive (2000)

Subject: question on expanding nphb

From: Margaret Cheung (cheung_at_physics.ucsd.edu)
Date: Tue May 16 2000 - 20:27:31 CDT

Dear amber users,

I intend to replace all pairwise interactions
from 6-12 LJ to 10-12 potential in the simulation.
Therefore, I expand the parameter nphb from 60 to 3200,
and modify the conditions in rdparm.f file.

However, when I run the minimization of this new Hamiltonian,
the output of the HBOND term somehow "reset" the value
to zero (shown in the following). I was wondering
if I miss anything essential once I made such modifications.

Thank you very much,

Regards,
Margaret

This following messages was extracted from the md.out file.

....

 NB-update: NPAIRS = 1431 HBPAIR = 1431

   NSTEP ENERGY RMS GMAX NAME NUMBER
  1 4.6293E+22 1.9169E+20 3.8848E+20 AI 9
 BOND= 0.1982 ANGLE = 0.0000 DIHED = 23.3004
 VDWAALS = 0.0000 EEL = ************* HBOND = *************

   NSTEP ENERGY RMS GMAX NAME NUMBER
 50 4.1327E+21 1.5224E+18 2.8435E+18 BR 44
 BOND = 382813.0684 ANGLE = 511.0072 DIHED =
65.5141
 VDWAALS = 0.0000 EEL = ************* HBOND =-377612.6030

 NSTEP ENERGY RMS GMAX NAME NUMBER
 100 4.9168E+17 2.1798E+10 3.9038E+10 BD 30
BOND = ************* ANGLE = 762.3777 DIHED =
101.8602
VDWAALS = 0.0000 EEL = ************* HBOND = 0.0000