[gmx-users] Position restraint code , where ?
chicago.ecnu at gmail.com
Sun Jul 10 13:01:28 CEST 2011
Dear Gromacs Users,
Harmonic potentials are used in Gromacs for imposing restraints on the motion of the system.
V = 1/2 * k * (x-x0)^2
And the forces are : F = -k * (x-x0) . ...
I want to use constant force for the restraint.
Just scale the force : F = -k * (x-x0) / sqrt ( (x-x0)**2+(y-y0)**2 + (z-z0)**2 ) ...
This was very simple.
But I don't know where the position restraint code is .
Could you please tell me where I can start with ?
Many thanks for your help !
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