Re: [gmx-users] lmc-stats

2013-10-28 Thread Michael Shirts
Hi, Andrew- The choice of lmc-stats only affects the calculation of the weights, it does not affect the calculation of the transition matrix. There are two possibilities for the transition matrix; the estimated one (which is just called 'Transition Matrix' -- we should probably have a better name

[gmx-users] lmc-stats

2013-10-28 Thread Andrew S. Paluch
When performing free energy calculations using the expanded ensemble method, there is a barker and metropolis option for lmc-stats. Are the corresponding transition probabilities computed with or without the weighting factors? That is, are these probabilities biased or not? Thank you, Andrew