AMBER Archive (2001)

Subject: Re: SP3 name list

From: David Case (case_at_scripps.edu)
Date: Thu Mar 22 2001 - 09:43:37 CST

On Wed, Mar 21, 2001, Sanjeev B.S. wrote:

> 1525-088 The NAMELIST READ statement cannot be completed because item init
> is not a member of the NAMELIST group cntrl.

Seems to me that this is a pretty clear error message. You have a variable
named "init" in your namelist input, but that is not a legal input
variable in sander, version 6.

> &cntrl
> irest=0, ntx=1, init=3, t=0.0, nstlim=500,
                      ^^^^^^

> nrun=4,
      ^^^^^^ <- note also that "nrun" is also not a legal input variable.

Version 6 has a number of such differences compared to version 5.

...good luck...dac 

-- 

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