Hi everyone,
how to run forcite dynamics using script?
although i can find some usage in the "Help" manual, it's not complete.
What exactly i am doing is to conduct molecular dynamics while rotating the molecule at certain angular velocity. Since direct angular velocity control can't be avalable now, so i am just wondering: first run the dynamics for one step and then one trajectory file with only one frame can be genarated(set output one frame every one timestep); and then rotate the molecules or particles and run dynamics again......at last, all the trajectory files can be cartenated. through setting the timestep, we can control the angular velocity.
Is that possible?
For me the question ahead is how to use script to run forcite dynamics simulation?
what files needed to be defined in advance? amd how to save or output them in script?
Is there anyone who can provide example script?
Thanks a lot in advance.
Best regards,
Weifu
how to run forcite dynamics using script?
although i can find some usage in the "Help" manual, it's not complete.
What exactly i am doing is to conduct molecular dynamics while rotating the molecule at certain angular velocity. Since direct angular velocity control can't be avalable now, so i am just wondering: first run the dynamics for one step and then one trajectory file with only one frame can be genarated(set output one frame every one timestep); and then rotate the molecules or particles and run dynamics again......at last, all the trajectory files can be cartenated. through setting the timestep, we can control the angular velocity.
Is that possible?
For me the question ahead is how to use script to run forcite dynamics simulation?
what files needed to be defined in advance? amd how to save or output them in script?
Is there anyone who can provide example script?
Thanks a lot in advance.
Best regards,
Weifu
