[gmx-users] npt error

[Rajalakshmi.C]

hi all,
i am trying to simulate a polymer in 5.2 nm box using the gromacs45a3
forcefield. the system is highly concentrated with 3400 water molecules. i did
energy minimization for 10ps and NVT, NPT simulations for 100 ps during NPT
simulation i got the error message as "inner product between old and new
vector is < 0.0 and water molecules starting at atom 3892 cannot be settled
,check for bad contacts, change the time scale"

can anyone suggest solution for this . i could not find what the reason will
be .i will be waiting for the answer 
thankyou

-- 
with regards,
Rajalakshmi
Molecular Modelling & simulations lab
IIT Madras
chennai-36
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