AMBER Archive (2009)

Subject: Re: [AMBER] problem using amoeba

From: Robert Duke (rduke_at_email.unc.edu)
Date: Fri Mar 27 2009 - 07:22:31 CDT

You must be running pmemd.amba, not pmemd. Also, you must be sure that when
pmemd.amba was built, you added "-DAMOEBA" to the F90_DEFINES line in
config.h (you have to do this by hand). This little detail is covered by
the README in the pmemd.amba dir; it is a less-than-friendly,
sorry-about-that "feature".
Regards - Bob Duke
----- Original Message -----
From: "Hemant Gangwar" <hemant_at_physics.iisc.ernet.in>
To: <amber_at_ambermd.org>
Sent: Friday, March 27, 2009 6:41 AM
Subject: [AMBER] problem using amoeba

>
> I am trying to run pmemd run using AMOEBA force field using
> AMBER10.whenever I am submitting my job ,I get the following error
> message-
> forrtl: severe (19): invalid reference to variable in NAMELIST input, unit
> 5, file /temp1/hemant/cnt_wat/min/amoeba_box/production/md_sander_prod.in,
> line 35, position 47
> here line35,position 47 in input file refers to iamoeba=1.
> please help me ,how to reslove this problem
> Hemant Gangwar
> Graduate Student
> Centre for Condensed Matter Theory
> Indian Institute of Science
> Bangalore
> Mob-+91 9632726167
> www.physics.iisc.ernet.in/~hemant
>
>
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