Replica Exchange: Equilibrating at each temperature

From: Horia Jalily Hasani (jalilyha_at_ualberta.ca)
Date: Mon May 30 2016 - 11:28:24 CDT

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Hi,

I wish to implement a step during REMD, to equilibrate each replica at its
own temperature before starting the swaps.

Considering I have the following 3 files, I am not sure which one should be
modified and how should it be done:
replica.conf
_base.namd
replica.namd

Your response is much appreciated.

Regards,
Horia

• Next message: Souvik Sinha: "Re: Applying "selectionRule" in Multiple Walker ABF"
• Previous message: JC Gumbart: "Re: No parameter for ribose ring, Charmm 27"
• Next in thread: Norman Geist: "AW: Replica Exchange: Equilibrating at each temperature"
• Reply: Norman Geist: "AW: Replica Exchange: Equilibrating at each temperature"
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