Hi,
I am trying out the thermodynamic integration tutorials I have found
online:
http://amber.scripps.edu/tutorial/shirts/index.html
or
http://dasher.wustl.edu/bio5476/labs/lab-05/c162.html
Sander is giving me the same error in both cases and I am unable to find
any information about it online:
-----------------------------------------------------------------------
Output file:
....
numgroup must be 2 if icfe is set
*** input error(s)
-----------------------------------------------------------------------
In the case of the second tutorial I am following the exact instructions
I find online:
------------------------------------------------------------------------
Input file:
Initial minimization of solvent and solute, 9.0 cut
&cntrl
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
icfe = 1, clambda = 0, klambda = 1,
ntf = 1, ntb = 1,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 0,
imin = 1, maxcyc = 1000,
ncyc = 5000,
ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
nscm = 0,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 300.0,
ig = 71277, heat = 0.0,
ntt = 0,
tautp = 0.2,
vlimit = 20.0,
ntc = 1, tol = 0.0005,
&end
------------------------------------------------------------------------
And I start sander by typing:
sander -O -i amber-crown-minall.in -o minall.out -c crown.crd -p
crown.top -r crown_min.crd -inf crown_min.info
Does anybody have any suggestions as to what is going on? I am not sure
what the error means.
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Received on Sun May 20 2007 - 06:07:06 PDT
