Hi, Amber,
I wonder if you received my previous email.
I simulated a 100 ns simulation for a VMD generated POPC membrane. I
started with 120 X 80 A dimension, but got an aggregated/folded
conformation of the membrane after 100ns simulation. Do I miss any flags
of restrain in the input for my production run?
Because the screenshots are large in size, I could not attach them for your
reference.
Below is the input:
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ioutfm = 1,
nstlim = 10000000,
dt = 0.002,
ntt = 3,
gamma_ln = 2.0,
ig = -1,
tempi = 300.0,
temp0 = 300.0,
ntp = 1,
ntb = 2,
ntc = 2,
ntf = 2,
cut = 12,
ntwr = 500,
ntpr = 500,
ntwx = 500,
ntwe = 500,
iwrap = 1,
ntr = 0,
/
$ewald
/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 15 2022 - 08:30:02 PST
