[gmx-users] npt error

Justin Lemkul jalemkul at vt.edu
Mon Feb 4 14:39:01 CET 2013

On 2/4/13 5:19 AM, Rajalakshmi.C wrote:
> 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




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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