[gmx-users] inconsistent energies

Vlad Isaev vlad.isaev.512 at gmail.com
Fri Jan 7 14:10:37 CET 2011


I want to calculate the energy of a peptide. No minimization, or md, just
the energy at 0 K. I use this input:

integrator               = steep
nsteps                   = 0
nstenergy                = 1
nstlist                  = 0
ns_type                  = simple
pbc                      = no
rlist                    = 0
rcoulomb                 = 0
rvdw                     = 0

I get:

Potential Energy  = -1.1744482e+02

Changing steep to cg changes the potential energy even though nsteps=0:

Potential Energy  = -1.2410449e+02

The corresponding energy from AMBER10 is : -1.20172848e+02 (conversion
factor 4.184).

Any ideas why these are so different?

Many thanks,
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