On Mon, Sep 27, 2004, richard dimelow wrote:
> I'm having a problem with a molecular dynamics run in sander.
>
>
> The coordinates and velocities are read unformatted (ntx=4), i am not using
> periodic boundary conditions (ntb=0) and i am not using the generalised born
> model (igb=0). When doing this the following error message appears in the
> output
>
> | Flags: SGIFFT MEM_ALLOC HAS_FTN_ERFC
> | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
> Cannot read unformatted coord for nonperiodic system
> For ntb=0, ntx must be 1,5,7,9
>
When doing a simulation with ntb=0 and egb=0, the program sets up a
pseudo-box, which is used to construct the non-bonded list. Hence, certain
code paths through the "ewald" section of code are taken.
GB simulations do not use a non-bonded list (currently), so this does not
happen.
....dac
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Received on Mon Sep 27 2004 - 16:53:01 PDT
