[gmx-users] CG energy minimization

[Myunggi Yi]

Dear users,

I'd like to restraint the protein during the minimization.
I've got the following message.

ERROR: can not do Conjugate Gradients with constraints


em.mdp file
+++++++++++++++++++++
cpp                      = cpp
include                  =
define                   = -DPOSRES
define                   = -DFLEXIBLE

; RUN CONTROL PARAMETERS
integrator               = cg
; Start time and timestep in ps
tinit                    = 0
dt                       = 0.001
nsteps                   = 250
+++++++++++++++++++++

How can I do this?


-- 
Best wishes,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
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