AMBER Archive (2002)

Subject: md failure: deep energetics problem

From: eric hu (erichu_linux_at_yahoo.com)
Date: Thu Dec 05 2002 - 12:42:42 CST

I'm doing a constrained md on a crystal structure
docked with a ligand. It gives an error message below.
I'm just curious what the deep problem might be.

Eric
md.in############################
 &cntrl
   imin=0,
   ntc=3, ntf=3,
   cut=12.0,
   ntpr=50,ntwx=50
   nstlim = 500000, dt=0.002,
   ntt=1, tempi=0.0, temp0=298.0, tautp=1.0,
   ntx=5, irest=1, ntb=0,ntr=1
   nscm = 1000,
&end
freeze residue 5TS
500
RES 219
End of md.out#########################
vlimit exceeded for step 371691 ; vmax =
24.0104829598298
 vlimit exceeded for step 371696 ; vmax =
23.6314819228428

     Coordinate resetting (SHAKE) cannot be
accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 2 1651 3344
3355

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.

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