[gmx-users]Contradictory found on page 125/134 of manual-3.2.pdf

Junfang.Zhang at csiro.au Junfang.Zhang at csiro.au
Tue Jan 3 03:57:49 CET 2006

Dear Yangye and Gromacs users


On page 125 of manual-3.2.pdf, it is stated that table.xvg has seven

columns of table lookup data in the order: x, f(x), f^(2)(x), g(x),
g^(2)(x), h(x), h^(2)(x), but on page 134, it is mentioned that this
file should contain 7 columns: the x

, f(x), -f^(2)(x), g(x), -g^(2)(x), h(x), -h^(2)(x). Can you please let
know which one is correct?


Happy new year to you all,






-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Yang Ye
Sent: Thursday, 22 December 2005 6:10 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users]


Try use table (see manual 6.4.2). Note that there is new option
available in 3.3 that you can assign different table for the
interactions between different groups of atoms. Check 3.3's document
(share/html/online.html), section "mdp option".

Yang Ye

Junfang.Zhang at csiro.au wrote: 

Dear Gromacs users,
If I use the MCY potential which takes the form as follows
(a exp (-br) - c exp (-dr) + qq/r),
which source files in GROMACS do I need to modify?
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Yang Ye
Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Tel: 6316-2884

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