Hi,
How to recalculate the last point of my trajectory using IRES=1?
It seems NSTLIM=1 means 1 MD step. I just want to check the
last point of my trajectory and get the energy in a new calculation
without doing any MD (something like NSTLIM=0 - I tried this
but output says NSTEP=1 ).
thanks.
Pradipta
-------------------------------------------
I am using AMBER 7
my restart input is:
&cntrl
IREST = 1, ibelly= 0,
IG=71277,
NTX = 5,
IGB=1,
NTB = 0,
NTT = 0, TAUTP = .5,
TEMPI = 300.0,
TEMP0 = 300.0,
DTEMP = 0.0, NTP = 0,
NSTLIM= 1, DT = .001,
NTC = 2,
NTF = 2,
NTPR = 1, NTWX = 5,NMROPT =0,
NTR=0
&end
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 19 2004 - 07:53:01 PDT
