Hello,
I see from looking at the source code that the free-energy lambda
dependence is now available to the pull code based on pull_kB1.
However, this leads to serious problems converging near lambda=1 when
pull_k1=large and pull_kB1=0 and in the absence of a restraint (with
k=0) the
This seems to be a good reference for soft-core interactions.
BEUTLER et al. AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN
FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS. Chem Phys
Lett (1994) vol. 222 pp. 529-539
On Thu, Feb 12, 2009 at 1:33 PM, chris.ne...@utoronto.ca wrote:
Thank you Matt, that is indeed the perfect paper. I'll post back here
once I figure out exactly where the (1-lambda)^2 term would fit into
the pull code US equation.
Chris.
This seems to be a good reference for soft-core interactions.
BEUTLER et al. AVOIDING SINGULARITIES AND NUMERICAL
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