Multiple walker metadynamics - analysis of results

[mva...@gmail.com]

Dear all,

I have a simple question regarding multiple walker well-tempered metadynamics simulations. So, I have 2 CVs with 4 multiple walkers, each run separately in a separate directories with shared WALKERS directory and corresponding four HILLS files. 

How to get the final free energy surface and combine these four files? I check a number of posts at this mailing list and I could not find the right answer. Do I need to reweight the simulations (as seen in some of the posts) or not? Can I simply concatenate 4 HILLS files and make sum_hills over that (that would be very simple and naive answer :)) Are there any additional scripts available for this purpose?

I tried to use METAGUI, but that was a mess (plus I read that well-tempered metadynamics is not compatible - is that true?)

Thank you all for your help and sorry for naive questions,

Mario

[Giovanni Bussi]

Hi,

you should concatenate the hills file first, then use sum_hills.

Giovanni

--
You received this message because you are subscribed to the Google Groups "PLUMED users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to plumed-users...@googlegroups.com.
To post to this group, send email to plumed...@googlegroups.com.
Visit this group at https://groups.google.com/group/plumed-users.
To view this discussion on the web visit https://groups.google.com/d/msgid/plumed-users/cd0904ca-e4c5-4a53-a427-71c73adfd388%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.