AW: Change pressure during simulation

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Nov 15 2017 - 01:28:06 CST

Remembering that the NAMD input script is simply TCL, it’s easily scriptable as something like:

 

set start 1; #bar

set incr 0.1; #bar

set runs 10

for {set i 0} {$i < $runs} {incr i} {

    langevinpistontarget [expr $start+($i*$incr)]

    run 1000000

}

 

 

Good luck

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Monika Madhavi
Gesendet: Mittwoch, 15. November 2017 08:08
An: <namd-l_at_ks.uiuc.edu> <namd-l_at_ks.uiuc.edu>
Betreff: namd-l: Change pressure during simulation

 

Hi everyone,

Is there a way to gradually change the pressure of the system as it is done for heating in NAMD?

Thank you.

Best regards,

Monika

-- 
W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.

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