Hi,
In addition to Carlos's question, I notice that you have a nstlim of 50
steps. That's awfully short. In your input, you have scnb and scee both
altered from the default value. I'm not sure that's recommended to do.
Guanglei
Austin B. Yongye wrote:
> Dear amber users,
> I have been looking at the rem.log file from my replica exchange
> simulation (10000 exchanges, attempts every 50 steps). After the 25th
> step, the replicas stop exchanging energies.
> Is this common, or that my target temperatures are not optimal?
> I am running 8 replicas, with target temperatures from 300K-370K.
> Here is my input file:
>
> replica exchange simulation
> &cntrl
> ntwr = 50, ntwx =50, ntpr = 50, ntwprt = 385,
> ntt = 1, tempi = 301.9, temp0 = 340.0, tautp = 1.0,
> scnb = 1.0, scee = 1.0, dielc = 1, cut = 8.0,
> ntc = 2, ntf = 2, ntb = 2,
> nstlim = 50, dt = 0.001, timlim = 999999999999,
> ntp = 1, taup = 0.1, comp = 44.6, pres0 = 1.0,
> ibelly = 0, ntr = 0, iwrap = 1,
> imin = 0, irest=1, ntx = 5,
> numexchg=10000, repcrd = 1,
> &end
>
> Thanks,
> austin-
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jul 23 2006 - 06:07:04 PDT
