Dear Amber developers and users,
I'd like to calculate force acting on each atoms
By using MD trajectory I already got.
I guess "runmd.f90" should be changed to realize the purpose.
And, for the purpose, I want to use sander with IMIN=5 but
Have not a concrete idea to how modify the source code yet.
In "runmd.f90", I found
(1) forces are calculated in "Step 1b" by using "force module"
And values are put into "f"
(2) trajectory, velocity and restart files are written in
"Step 5", where some flags are monitored, e.g. ntwr.
Then, I am wondering that I should give some statements
To write "f" as force in "Step 5".
However, I also am wondering that I have to set additional frag
And parameters such line "ntwf" for setting the interval to write down force.
Although I am afraid that this question is little bit confusing..
I am really grateful if you tell me proper strategy
to modify the source code for this purpose.
Yours Sincerely,
Ikuo KURISAKI
PS
Here AMBER12 is assumed.
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Received on Fri Apr 05 2013 - 19:00:02 PDT
