[AMBER] z-axis restraints

From: Pierpaolo Cacciotto <pierpaolo.cacciotto.dsf.unica.it>
Date: Thu, 22 May 2014 15:49:37 +0200

Dear Amber users,

I would like to use a restraint along the z-axis and let the system free
to move along the x/y directions.
I modified the file constraints.F90 in /usr/local/amber14/src/pmemd/src as

      wt = weit(j) # line 245
      ax = x(1, i) - xc(1, i)
      ay = x(2, i) - xc(2, i)
      az = x(3, i) - xc(3, i)
      wx = 0.d0 # here I changed the values of wx and wy
      wy = 0.d0 #
      wz = wt * az

in order to have not changes in the force components 1,2 (in lines 286,287)

I then recompiled the program but the system seems to be restrained in all
I would like to ask if I made some mistake in these changes and if there
is another way to use a restraint along a specific axis.

Thanks for your help!

Pierpaolo Cacciotto - PhD Student
Department of Physics
University of Cagliari
Cittadella Universitaria
09042 Monserrato - Italy
Phone: +39 070 675 4839
E-mail: pierpaolo.cacciotto.dsf.unica.it
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Received on Thu May 22 2014 - 07:00:03 PDT
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