[gmx-users] Re: water simulation

[Vitaly V. Chaban]

You shouldn't have [atomtypes] where you declared it below.


> Message: 2
> Date: Tue, 25 Aug 2009 16:35:49 +0530
> From: abhijit kayal <kayalabhijitiitd at gmail.com>
> Subject: [gmx-users] water simulation
> To: gmx-users at gromacs.org
> Message-ID:
>        <ee62aaa60908250405m2684390dvbbcec908029890fe at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
> With my grompp.mdp,topol.top and gonf.gro i gave the command and the output
> was
> [abhijit at SCFBioServer gromacs]$ grompp -f grompp.mdp  -p topol.top -c
> conf.gro -o water.tpr
>                         :-)  G  R  O  M  A  C  S  (-:
>
> -------------------------------------------------------
> Program grompp, VERSION 4.0.4
> Source code file: topio.c, line: 415
>
> Fatal error:
> Syntax error - File topol.top, line 4
> Last line read:
> '[ atomtypes ]'
> Invalid order for directive atomtypes
> -------------------------------------------------------


-- 
Vitaly V. Chaban, Ph.D. (ABD)
School of Chemistry
V.N. Karazin Kharkiv National University
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua,vvchaban at gmail.com
skype: vvchaban, cell.: +38-097-8259698
http://www-rmn.univer.kharkov.ua/chaban.html
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