restarting ABF

From: Branko (
Date: Wed Aug 01 2012 - 10:13:29 CDT

Dear NAMD developers

If there is no 'state' files for ABF calculation, and NAMD run ends by
killing of job or similar, and if files 'file.count.BAK'and
'file.grad.BAK' exist, is it possible to restart ABF calculation. The
colvars trajectory file exist, and in the output of simulation clearly
state that 'The restart output state file will be

Still there is no such a file.

Simulation lasts ~ 44 ns, with


colvarsRestartFrequency 10000


Also if restarting of ABF is possible from the instant state, should
'colvarsTrajAppend' be set to 'on'.

Backup files are the same as the file.count and file.grad

Previous run, which ended normally, also did not write the colvars.state

All obtained by NAMD_2.9_Linux-x86_64-ibverbs



This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:20 CST