[AMBER] iwrap=1 or netcdf

From: Jio M <jiomm.yahoo.com>
Date: Tue, 14 Jan 2014 05:10:13 -0800 (PST)

Dear All

My system atoms has diffused very far so getting **** in coordinates. If I am not wrong iwrap=1 put things back in original unit cell. Though I think if I need all track of diffusion then I should use netcdf option (please correct me). I have run just 50 ns and need to go much longer.

I know only about diffusion analysis which can/should not be performed on trajectories obtained by iwrap=1. Just for future purpose I am curious to know what kind analysis I can NOT perform if I use iwrap=1. But ofcourse I would need to study diffusion things so I should use netcdf format.

AMBER mailing list
Received on Tue Jan 14 2014 - 05:30:02 PST
Custom Search