I am attempting to perform a simulation using temper and a langevin fix. I was wondering if temper performs the time integration since fix langevin does not or if I also need to include a fix nve. Thanks
Ben Hanson
Temper does not perform time integration, so you need a fix nve,
as with any use of fix langevin.
Steve
A quick follow up question, is there a way output the positions (possibly
using the dump command) so that I may perform a visualization of the
different tempered chains?
You can use the dump command with a variable
file name, which will create a set of snapshots from
each replica.
Steve