sarbani chattopadhyay wrote:
Hi everyone,
I will like to do Replica exchange simulation on a
peptide. We have a single
machine with 4 cpus and the gromacs3.3.2 is installed.
Thus I will be able to select only 4 temperature values. I came across
the "T-REMD" caculator
for temperature distributions . However over a high range of temperature
there are more than
4, values given in the optimal tempearture distribution as obtained as
an output from the "T-
REMD" calculator.
How to choose the best possible 4 temperature values.
Using explicit solvent with a low number of replicas will severely limit
the temperature space you can span while achieving exchanges in
accessible simulation times. See http://dx.doi.org/10.1021/ct800016r and
references therein.
Mark
_______________________________________________
gmx-users mailing list gmx-users@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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
