[gmx-users] npt error

Rajalakshmi.C ch11d029 at smail.iitm.ac.in
Mon Feb 4 11:19:15 CET 2013

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 

with regards,
Molecular Modelling & simulations lab
IIT Madras
Open WebMail Project (http://openwebmail.org)

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