Hi all,
I have a few distance restraints in my simulation running for 100ns.
I divided the duration of my MD into 3 stages applying different weights
like below,
&wt type='REST',
istep1=0,istep2=2500000,value1=0.1,
value2=1.0,
/
&wt type='REST',
istep1=2500001,istep2=5000000,value1=1.0,
value2=1.0,
/
&wt type='REST', istep1=5000001,istep2=10000000,value1=1.0,
value2=0.0,
/
Implicitly, I am expecting the distance restraint to go off completely
after 20 ns i.e. right after my 3rd weight. But I still see some
contribution in RESTRAINT energy term in md.out file.
Should I apply a 4th &wt with 0.0 for both value1 and value2 running from
10000000 to the end of the simulation?
Any other problems in this?
--
Thanks,
Jubilant
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 17 2019 - 08:30:01 PST
