Dear AMBER users,
I am trying to impose "ntr" constraint on my MD simulation. I need to
create a refc file to utilize as my input file. Does anyone know how may I
create this file, and how may I use it in my MD simulation.
my Heating input is:
Heat
&cntrl
imin=0,
ntx=1,
irest=0,
nstlim=10000,
dt=0.001,
tempi=0.0,
temp0=310.0,
ntpr=100,
ntwx=100,
cut=10.0,
ntb=1,
ntp=0,
ntt=3,
gamma_ln=2.0,
ig=-1,
ntr =1,
restraint_wt=200.0,
restraintmask=':23,46,91-95,144-146,159-160 >.8.0'
/
Best,
--
Armin Hodaei
Department of Physics,
Faculty of Arts and Sciences
Koc University, Istanbul
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 27 2018 - 03:00:03 PST
