[AMBER] gamma_ln in simulated annealing

From: Anirban Ghosh via AMBER <amber.ambermd.org>
Date: Sat, 26 Aug 2023 12:24:59 +0000

Dear all,

I am running a 1000ps simulated annealing with NMR restrains with my DNA quadruplex.

My script is like below

&cntrl
    nmropt=1,
    ntpr=5000,
    ntwx=5000,
    nstlim=2000000,
    dt=0.0005,
    tempi=300.0,
    temp0=0.0,
    ig=-1,
    ntt=3,
    gamma_ln=2,
    ntc=2,
    ntf=2,
    ntb=0,
    tol=0.00001,
    cut=9999.0,
    igb=2,
    saltcon=0.050
    offset=0.13

I am wondering what value of collission frequency what we need to use for it? Does 2 is sufficient?
Thank you for your reply.
Best Regards,
Anirban

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Aug 26 2023 - 05:30:02 PDT