Replica Exchange Setup

Discussions on how to set up simulations, typically starting from a pdb file.
Post Reply
m.kalavera
Posts: 29
Joined: Mon Feb 09, 2009 10:58 am

Replica Exchange Setup

Post by m.kalavera » Mon Jul 20, 2009 4:11 pm

Hello everybody,
I want to start a replica exchange simulation (REMC). For this purpose , I took my normal MC hippo_input.txt file and changed MC simulation into REMC simulation. Following the instructions in the manual, I created a file with the name remc_temperature.dat, which consist of 4 lines, containing one number (e.g: 300.0).
The simulation exits with code 0. What is the problem ? The log.txt looks familiar and the hippo.log shows the version number, but nothing more. What could be the cause and what do I need to transform an MC simulation into a REMC ?

Thanks for your help and time,
M.Kalavera

martin
Developer
Posts: 38
Joined: Sun Jun 15, 2008 10:27 pm

Re: Replica Exchange Setup

Post by martin » Mon Jul 20, 2009 4:33 pm

Hi,

Have you installed mpich2 and is the demon running?
I will check again if it runs on our machines and let you know if there's an issue. What machine are you using? We have tested it on Linux and Windows.

Best wishes,
Martin

Post Reply