AMBER Archive (2008)

Subject: AMBER: using ptraj

From: Adrien Delmont (adriendelmont_at_yahoo.com)
Date: Fri Oct 17 2008 - 16:44:16 CDT

Dear All, How can I evaluate velocity and time autocorrelation functions using ptraj in Amber 9 v. ? I couldn't get an explanation anywhere. So Could you give me the information about this ? And I also want to ask if  the diffusion coefficient can be calcuated in ptraj from the integral below  ?    D0= ∫ < vi(0)vi(t) > dt     Thanks in advance! Regards, Adrien __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

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