"Adaptive" force direction in SMD?

From: HAMON véronique (veronique.hamon_at_cea.fr)
Date: Tue Oct 03 2006 - 10:00:28 CDT

Dear NAMD users,

We would like to modify the SMD procedure in order to re-calculate, at
each time step, the direction of the external force applied.

In the current source code, the direction is defined by "moveDir" in
GlobalMasterSMD.C and is set as a constant for the entire simulation.
We would like to re-evaluate this vector at each step in order to have
an "adaptive" moveDir which re-focuses, at each time step, on the fixed
atom initially defined.

Does that make sense ? if so, would it be possible to have some hints in
order to make it ?

So far we have tried to implement this procedure using the TclForces
interface. Unfortunatly, the trans matrix routines required to recompute
the new direction are not supported in this interface.

all the best,


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