[EMAIL PROTECTED] wrote:
[...]
We usually, I think, continue the simulation as
changing confout.gro to conf.gro, using grompp to make
a new .tpr file, and mdrun.
As a result, we have two .trr files.
In this case, when we concatinate two .trr files,
using trjcat command with -settime, we should select "c(continue)",
right?
On the other hand,
Due to some computer failure, we usually use tpbconv command in order to
continue the simulation as Yang and David said.
In this case, after the simulation, when we concatinate two .trr files,
using trjcat command with -settime, should we select "l(last)"?
Yes, that is right.
But, as David said, also for 'normal' extension of your simulation you
would usually want to use tpbconv, with the option '-extend' or '-until'.
--
Groetjes,
Anton
* NOTE: New Affiliation, Phone & Fax numbers (below) *
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| _ _ ___,| K. Anton Feenstra |
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