[gmx-users] DPOSRES and energy minimization

[Gianluca Interlandi]

Is it possible to use position restraints:

define = -DPOSRES

during an energy minimization? I tried to do that but it looks like all 
atoms are moved during minimization:

; VARIOUS PREPROCESSING OPTIONS =
title                    =
cpp                      = /lib/cpp
include                  =
define                   = -DPOSRES

; IMPLICIT SOLVENT OPTIONS =
implicit-solvent         = GBSA
gb-algorithm             = OBC

; RUN CONTROL PARAMETERS =
integrator               = steep
; start time and timestep in ps =
tinit                    = 0
dt                       = 0.001
nsteps                   = 1000

; ENERGY MINIMIZATION OPTIONS =
emtol                    = 0.00001
emstep                   = 0.01
nstcgsteep               = 1000

Thanks!

      Gianluca

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435
                     http://artemide.bioeng.washington.edu/

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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