Hi everyone,
Thanks for your help on the Steered MD question before - it helped!
I am also looking at running some simulations using the CHARMM36m forcefield in Amber. I've created my system on the CHARMM-GUI website, downloaded and ran the system by minimizing, heating and then relaxing restraints. When I get to the relax restraints file, however, the lipid bilayer is behaving strangely, in that it's curving slightly upwards at the corners! I'm sure this is not supposed to happen, so I was wondering if all of you can help clear something up for me.
I'm currently running with the following:
---------
ntp=3
ninterface=2
csurften=3
gamma_ten=0.0
barostat=2
taup=1
---------
I've also read, back in the Amber forums, that when you use ntp=3, you should use barostat=1. Is this true?
Many thanks in advance for your help,
Amanda
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Received on Tue Jun 02 2020 - 21:00:02 PDT
