SHAKE troubles

From: Arvid Soederhaell <arvid_at_fmp-berlin.de>
Date: Wed 29 May 2002 12:07:17 +0200 (MEDT)

Dear all,
I have some problems with SHAKE that I do not understand. I get the error
message

     COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
     DEVIATION IS TOO LARGE
     NITER, NIT, LL, I AND J ARE : 0 0 1963 3195 3196

no matter what i do???!!! The error message comes from the shake.f
subprogram. The message implyes that i take a too long timestep, but even
a timestep of 0.5 fs is too long! (Normally one should be able to use a 2
fs timestep.) The simulation is stable if i turn off SHAKE and use a
0.2 fs timestep. The temperature in the simulation never exceeds 350 K.

Any suggestions to what could be the problem?

(The system is a DPPC lipid membrane with TIP3 water, and I use amber6)

Arvid
Received on Wed May 29 2002 - 03:07:17 PDT
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