Dear amber users,
I encountered a problem when i tried to run a md to heat up my system with
restraints on the protein, and the error message i got is:
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vlimit exceeded for step 0 ; vmax = Infinity
Coordinate resetting (SHAKE) was not accomplished
within 3000 iterations
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
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I ran minimization for the water only with restraints on the protein first
and then minimized the whole system before i tried to heat up the system,
and here is how I ran the heat up:
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20ps MD with res on the protein with 1fs timestep
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 20000, dt = 0.001,
ntpr = 100, ntwx = 100, ntwr = 1000
/
Keep the protein fixed with weak restraints
10.0
RES 1 791
END
END
--------------------------------------------------------------------------------------------------------
I searched in the mailing list, however I still couldn't figure out why the
vlimit exceeded at step 0, any suggestion will be appreciated ^_^ thanks
Best regards,
Rachel
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Received on Sun Nov 12 2006 - 06:07:07 PST
