Maybe double check the restart file? I thought the ptraj flag for restart
format was "restart" not "rst".
-B
On Fri, Dec 2, 2011 at 10:03 AM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
> Hi
>
> I get the following error from my md simulation
>
> At line 2763 of file _ew_setup.f
> Fortran runtime error: Bad value during integer read
>
> I want to start my simulation from a different point in the trajectory
> and I have taken the restart coordinate like this
>
> trajin ../../MD_20_40ns/mdcrd 2168 2168
> center :1-62 mass origin
> image origin center familiar
> trajout lowest_energy_struct.rst rst
>
> and I want to do the simulation with periodic boundary conditions with
> the pressure set to 1 - my input file looks like this
>
> Rst2
> &cntrl
> imin = 0,irest=0,ntx =5,
> ntb = 2, pres0 = 1.0, ntp = 1,
> taup = 2.0,
> cut = 10.0, ntr = 0,
> ntc = 2, ntf = 2,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 10000000, dt = 0.002,
> ntpr = 2000, ntwx = 2000, ntwr = 2000
> /
>
> so how to fix this? Thanks
>
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>
--
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Brian Radak : BioMaPS
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Received on Fri Dec 02 2011 - 08:00:04 PST
