Carlos,
Your input was helpful.
I had the following md input file:
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntpr = 100,
ntwx = 100,
ntwr = 100,
ntb = 1,
ntf = 2,
ntc = 2,
cut = 8.0,
igb = 0,
nstlim = 10000,
dt = 0.002,
ntt = 1,
ig = 71577,
tautp = 1.0,
tempi = 0.0,
temp0 = 300.0,
nmropt = 1
/
&wt
type = 'END'
/
&rst iat= 1, 6,
r1= 0.0,
r2= 9.0,
r3= 9.0,
r4= 99.0,
rk2=1.0,
rk3=1.0
/
When I look at my .out file, I dont see any restraints that are applied.
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
ane
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
** No weight changes given **
RESTRAINTS:
No valid redirection requests found
** No restraint defined **
Can you please let me know the error which I made in making my input file?
Also I would like to know how to write these distance deviations (obtained
due to the restraints) into an output file.
Thanks,
Suma
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Received on Sun Aug 19 2007 - 06:07:13 PDT
