Dear All,
I'm trying to run a md simulation on parallel PMEMD. I have 6 equilibration
file with rising the temperature for 50 K ( 0-273 K ). My first
equilibration file is in below. I used ntc=3, ntf=3, and I got this error in
output file :
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 0
this parallel version only works for ntc < 3
Isn't it possible to use ntc=3, ntf=3, on parallel PMEMD ? Or I should just
use ntc=2, ntf=2, on parallel PMEMD . or I can only use sander with ntc=3,
ntf=3, ? Could you help me to slove this problem ?
Thanks in advance.
MD equilibration
&cntrl
imin=0, irest=0, nstlim=5000000, dt=0.002, ntx=1,
ntc=3, ntf=3, ntpr=2000, ntwx=2000, ntwr=2000, ntwe=2000, ntwv=2000,
cut=9.825, ntb=1, ntp=0, ntr=0, ntt=1,tautp=2.0,
tempi=0.0, temp0=50.0,
/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 04 2009 - 01:18:08 PST
