AMBER Archive (2006)

Subject: AMBER: klambda

From: Sergey Samsonov (sergeys_at_biotec.tu-dresden.de)
Date: Fri Oct 13 2006 - 09:49:05 CDT

Dear all,

I've been trying IT with dummy atoms for water molecule to calculate the
VdW energy of the water molecule in bulk. When I have klambda=1
everything goes fine but of course the results don't converge properly.
When I use klambda>1 the calculations are done for low values of clambda
but it crashes with velocity limit error if clambda is for example 0.5...

Does anybody know how to solve the problem?

Thank you in advance!

Sergey
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