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
Received on Tue May 16 2000 - 18:27:31 PDT
