[gmx-users] Replica Exchange MD ... Exchange rates

[Mu Yuguang (Dr)]

That's great.
Usually is 30%, of course also depends on how often you let exchange.

Best regards
Yuguang
 
Dr. Yuguang Mu
Assistant Professor
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive  Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
http://genome.sbs.ntu.edu.sg/Staff/YGMu/index.php
 

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Carsten Baldauf
Sent: Tuesday, July 10, 2007 5:43 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] Replica Exchange MD ... Exchange rates

dear gromacs-users//
what would you think are good exchange rates between the replicas in a
REMD?

something like this?
Replica exchange statistics
Repl  499 attempts, 250 odd, 249 even
Repl  average probabilities:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12

13   14   15
Repl      .40  .48  .53  .55  .54  .56  .53  .57  .55  .58  .57  .60  
.63  .61  .60
Repl  number of exchanges:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12

13   14   15
Repl      101  133  131  136  137  142  125  147  142  137  141  151  
168  152  153
Repl  average number of exchanges:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12

13   14   15
Repl      .40  .53  .52  .55  .55  .57  .50  .59  .57  .55  .56  .61  
.67  .61  .61


or lower?

thanks in advance//
carsten
_______________________________________________
gmx-users mailing list    gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php