colvars abf merge windows

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1

Hi All,

I have run some ABF simulations using colvars ABF module. I divided the reaction coordinate into several windows. My question is regarding merging these widows.

The colvars manual says - If the colvar space has been partitioned into sections (windows) in which independent ABF simulations have been run, the resulting data can be merged using the the input keyword of the fix ID group-ID colvars command. - no further information is available anywhere.

I have tried the below line but getting errors-
fix fxabf all colvars merge.colvars output merge.abf input 1.abf.colvars.state 2.abf.colvars.state

I think the syntax is wrong. Can anyone give an example line to merge abf run window results.

Thank you.

2

Hello Sridhar, sorry but you misquoted the manual. For this type of merging you probably found the inputPrefix keyword, whose documentation says instead:

This option is NOT compatible with reading the data from a restart file (input keyword of the fix ID
group-ID colvars command).

Giacomo