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
