On Mon, Jan 12, 2009, xxxzzzyyy xxxzzzyyy wrote:
>
> I am new to NAB program, and would like it to
> write a trajectory (I believe its binpos format). I have used the
> following syntax so far, but do not see any trajectory written. Please
> help.
>
> Partial file:
> file coor;
You need to have an fopen() call here; something like:
coor = fopen( "filename.binpos", "w" );
See p. 167 of the AmberTools Users' Manual. Generally, I would use
safe_fopen() rather than fopen() itself...
> mm_options( "cut=999., nsnb=99999, ntpr=10, diel=C, gb=5, gbsa=1" );
> mme_init( ligand, NULL, "::Z", x, coor );
> mm_options( "tautp=0.4, temp0=100.0, ntpr_md=10, tempi=50., ntwx=10" );
> md( 3*ligand.natoms, 1000, x, f, v, mme );
>
...dac
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Received on Wed Jan 14 2009 - 01:12:13 PST
