Berk Hess wrote:
The initial coordinates are written immediately to the trr file,
although the file system might buffer data, you so could have to wait
until some more frames have been written.
Thanks, I see that now. It seems that somewhere between grompp and
mdrun's initial trajectory output, my initial coordinates did change
ever so slightly:
after_em.gro:
1LYSH N 1 2.105 0.744 2.070
1LYSH H1 2 2.056 0.668 2.027
1LYSH H2 3 2.190 0.761 2.021
full.trr:
natoms= 9035 step= 0 time=0.0000000e+00 lambda= 0
...
x[ 0]={ 2.10518e+00, 7.43687e-01, 2.07004e+00}
x[ 1]={ 2.05600e+00, 6.68002e-01, 2.02700e+00}
x[ 2]={ 2.19043e+00, 7.61087e-01, 2.02075e+00}
But step 0 coordinates are output as you said, thanks.
--Brian.
--
Brian Helfrich
www.nanorex.com
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