From: Radak, Brian K (bradak_at_anl.gov)
Date: Fri May 06 2016 - 10:04:07 CDT
That's about as straightforward an error as I've ever seen NAMD give; you need to set an appropriate value for langevinPistonTemp. It should probably be exactly the same as what you set for your thermostat (I'm guessing langevinTemp).
IMO, it is somewhat unfortunate that every thermostat and barostat method has its own temperature input value, but I can see that there are equally good arguments both ways. I have sometimes toyed with the idea of making a set of Tcl wrapper functions to hide all of this from the user, but that would just add a new layer of complexity. Something like the following might be helpful:
proc setLangevinNPT {{temp 300} press 1.0}} {
langevin on
langevinTemp $temp
langevinPiston on
langevinPistonTarget $press
langevinPistonTemp $temp
}
HTH,
Brian
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov
________________________________
From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Dhiraj Srivastava [dhirajks_at_gmail.com]
Sent: Thursday, May 05, 2016 5:39 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: heating in NPT ensemble
Hi
I am simulating my protein in NPT ensemble but while heating I am getting following error.
ERROR: 'LangevinPistonTemp' was set to 0 but it should be positive
FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
How can I heat my system in NPT ensemble? or should I try a different ensemble during heating and change it to NPT during final run?
Thanks
Dhiraj
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