[gmx-users] modify lennard jones parameters to time-dependent
Mark.Abraham at anu.edu.au
Thu May 7 03:57:42 CEST 2009
Xinghua Shi wrote:
> Dear all,
> Is there any way to modify the LJ potential as a time dependent value,
> e.g. V(r)=4*e(t)*((sigma/r)^12-(sigma/r)^6), here e(t) is
> time-dependent, for instance, e(t)=e0*cos(w*t)? If the code needs to
> be modified, which C file should I find?
Simplest would be to generate a series of suitable LJ tables and pass
the correct table to the non-bonded kernel to use for the table lookups,
however that will be slower than computed LJ. Otherwise, you have to
modify the non-bonded kernels. There's a spare parameter you can use to
pass in the current value of e(t). Search the mailing list for advice on
modifying non-bonded kernels - I've given some before.
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