Question about units and two simulation file parameters

[Conor Abraham]

Hi All,

I'm relatively new to BrownDye and have a few (potentially naive) questions:

1) When defining a force field, should angular units be given in radians or degrees (e.g. for an angles 'theq' parameter)? I'm assuming radians but want to make sure I have it correct.

2) In the time_step_tolerances section of the simulation file, there are two fields I can't find described in the manual: 'force' and 'reaction'. Both take reals, but can anyone explain what values should be put there and if these are optional?

Thanks in advance for your help!

Best,

Conor

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Conor Abraham

Ph.D Candidate, Straub Group

Boston University Department of Chemistry

[Gary Huber]

Hi, Conor,

My apologies for the late reply.  

1) The angles should be in radians.

2) Those two fields have default values that determine how much the force and reaction criteria can change during a time step.  There's probably no pressing need to change them, and I should update the documentation to either explain them further, or update the sample files to get rid of them.

Gary

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[Conor Abraham]

Hi Gary,

No problem on the delay. Thanks so much for your help!

Best,

Conor