Re: Re: [gmx-users] number of lambda values

Soren, So if I understand correctly, there is no way, apart from from the indirect method you describe below, that can say how big a part of the sampled configurations that overlap? Well, it is hard. I think there is a paper on "Phase space overlap measures" which I can track down and send

SV: Re: [gmx-users] number of lambda values

 Hi David, First, thank you very much for your elaborate answer to my question. Your fast response has given me a little time to think about the info you supplied. Quoting David Mobley <[EMAIL PROTECTED]>: > Soren,> > >  Given a certain amount of time and computer power available, is it better> >

Re: [gmx-users] number of lambda values

Soren, Given a certain amount of time and computer power available, is it better in general to do short simulations for many lambda values or to do long simulations for fewer lambda values? This is a really good question, and one that is hard to answer generally (that is, the answer is probab

[gmx-users] number of lambda values

Dear all Gromacs users, Does anyone have an opinion about the following: Given a certain amount of time and computer power available, is it better in general to do short simulations for many lambda values or to do long simulations for fewer lambda values? Thanks for all the good advices on the l