Hi, all.
I'd like to use Gibbs to calculate free energy varing
the distance between two molecules.But I always get this
error message in the end of output file.
Fixed-width window Free Energy Perturbation
Delta_lambda = 0.0200000; Simulation direction 1->0
------------
READING ATOMIC COORDINATES AND VELOCITIES
-----------------------------------------
Title:
ERROR: Restraint read error from RSTIN; Check format:
23 52
This is the input file I used.
&cntrl
ntx=1,
ntb=2,
ntp=1,
ntt=5,
dt=0.001,
nstlim=2000,
nstmeq=500,
nstmul=1500,
ntc=2,
ntf=2,
ncorc=1,
cut=8.0,
intprt=1,
ntpr=100,
ntwx=1000,
ntwe=100,
nrun=51,
almda=1.0,
almdel=0.02,
isldyn=-3,
ielper=-1,
intr=1,
scnb=2.0,scee=1.2,
&end
23 52 0 0 1 0 2 1.00000 0.00000
10.00000 12.00000 10.00000 2.000000 0 0
I checked the format of last two lines in the input file carefully.
But I can't understand why I got the error message.
Could you please give me a suggestion?
Atsutoshi Okabe
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Received on Thu Jan 12 2006 - 06:10:05 PST
