[gmx-users] Re:differences

[Henrik Rundgren]

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>----------------------------------------------------------------------
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>Message: 1
>Date: Mon, 24 May 2004 12:39:07 +0200
>From: Henrik Rundgren <henrik at physc.su.se>
>Subject: [gmx-users] Diferences!
>To: gmx-users at gromacs.org
>Message-ID: <40B1D0CB.1060308 at physc.su.se>
>Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>Hello,
>I just want to point out a difference that i noticed between 3.2 and 3.1.4..
>
>I tried to continue an simulation that was started with 3.1.4 with 
>version 3.2.1..
>and it crashed...
>What I had to do was to decrease the time step to 1 fs... (this is using 
>FF OPLS) from 2 fs when using 3.1.4.
>Other than that, all is exact the same!!!
>
have you tried running a gmxcheck on the two tpr files, to compare
parameters?

>Any ideas....?
>sincerely,
>henrik
>
>input:
>
>integrator               = md
>dt                       = 0.001
>coulombtype              = PME
>DispCorr                 = no
>pme_order                = 4
>ewald_rtol               = 1e-05
>ewald_geometry           = 3d
>tcoupl                   = nose-hoover
>Pcoupl                   = no
>annealing                = no
>constraints              = none
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-- 
David.


Yes I have now.. and following wasn't the same....

                                3.1.4                     3.2.1
nstcheckpoint            0                           1000
andersen seed            0                            815131
nstgbradii                    0                           1
rgbradii                        0                           2
dihre-fc                        0                           1000
nstdihreout                    0                           100

that is the differences....
thanx
henrik

-- 
_________________________________________________________________
Henrik Rundgren
Division of Physical Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden

E-mail:    Henrik at physc.su.se
Telephone: +46-(0)8-16 12 63
Fax:       +46-(0)8-15 21 87
Website:   www.fos.su.se/~henrik
_________________________________________________________________