[gmx-users] energyminimisation
gold gunaseelan
gold_smith at rediffmail.com
Sat Apr 3 15:36:01 CEST 2004
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20040403/373ad39e/attachment.html>
-------------- next part --------------
dea all,
I am using gromacs-3.2.1 for simulating a protein.I used the em.mdp file given there.when i tried to energy minimize the protien it gives the following error
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 2000
Double precision normally gives you higher accuracy.
You might need to increase your constraint accuracy, or turn
off constraints alltogether (set constraints = none in mdp file)
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 53 steps,
but did not reach the requested Fmax < 2000.
Potential Energy = -3.1566375e+05
Maximum force = 2.8458027e+03 on atom 1650
Norm of force = 1.7127547e+05
This is the input file i gave,
**********************************************************************************
User spoel (236)
; Wed Nov 3 17:12:44 1993
; Input file
;
cpp = /lib/cpp
define = -DFLEX_SPC
constraints = none
integrator = steep
nsteps = 1000
;
; Energy minimizing stuff
;
emtol = 2000
emstep = 0.01
nstcomm = 1
ns_type = grid
rlist = 1
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no
*********************************************
Is this wrong,has the protein not energy minimized sufficiently.please tell what should be done?
cheers
smith
More information about the gromacs.org_gmx-users
mailing list