[gmx-users] Simple L-J Particles' simulation for two type of atoms

[ysun at mie.utoronto.ca]

Thanks !


Quoting Anton Feenstra <feenstra at chem.vu.nl>:

> David wrote:
> 
> > On Tue, 2003-11-11 at 03:28, Albert Sun wrote:
> > 
> >>Dear David and Users,
> >> 
> >>I read chapter 5 a few times on .top file, but still can not solve my
> >>problem after added in another type of atom C into the .top file, The
> >>error messabe: "Moleculetype Argon contains no atoms". 
> >>my .top is as below :
> >>
> >>   0.74158E-06 
> >>
> >>[ moleculetype ]
> >>
> >>; molname nrexcl
> >>
> >>Argon  1
> >>
> >>Carbon 1
> >>
> > 
> > 
> > you have two molecule names in one definition
> 
> It should be like this:
> 
> [moleculetype]
> Argon 1
> [atoms]
> Ar ...
> 
> [moleculetype]
> Carbon 1
> [atoms]
> C ...
> 
> [system]
> whatever
> 
> [molecules]
> Argon 2
> Carbon 5
> 
> 
> 
> 
> -- 
> Groetjes,
> 
> Anton
>   _____________ _______________________________________________________
> |             |                                                       |
> |  _   _  ___,| K. Anton Feenstra                                     |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
> |(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
> | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
> |             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
> |             | "If You See Me Getting High, Knock Me Down"           |
> |             | (Red Hot Chili Peppers)                               |
> |_____________|_______________________________________________________|
> 
> 
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