Dear Users:
Does anybody have a modified version of amber16 that can do temperature replica exchange with pressure coupling? I'd like to do T-REMD with lipid bilayer systems, but it seems to be impossible at present.
Here's the error message that I get:
| ERROR: REMD cannot be run with ntp > 0!
When I try to run with options like this:
! Constant pressure control. Note that ntp=3 requires barostat=1
barostat=2,
ntp=3,
pres0=1.01325,
taup=4,
comp=45,
csurften=3,
gamma_ten=0.0,
ninterface=2,
Thank you,
Chris.
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Received on Mon Dec 12 2016 - 13:00:02 PST
