Dear Amber users and developers,
I have a problem when Amber tries to read the .rst file in order to
continue a simulation from another one.
I am simulating a very big system (the average edge value of the cubic
simulation box is equal to 190) and I have some very fast particles
which diffused far away from the simulation box. However, I cannot use
the command "iwrap=1" since my simulations are aimed at computing a
self-diffusion coefficient.
In the .rst file, some values are substituted with a series of '*' and
thus amber cannot read properly the restart file as input. I tried to
use the command "ioutfm=1" but it seems to affect only .mdcrd files
and not the .rst files, as user manual says.
I would like to ask you if you have some suggestions, because now I
cannot continue the simulation, and you can understand that it is a
big problem.
I am using AMBER11 version, but I have access also to AMBER12, if it
is necessary.
I thank you in advance for your help and collaboration.
Tommaso
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Received on Sun Dec 16 2012 - 05:00:02 PST
