[gmx-users] ffamber_chcl3.gro

[Arthur Roberts]

Check out the gromacs examples in the ../share/gromacs/top for the  
format.

spc.itp                     water parameters
spc216.gro            water coordinates
methanol.itp          methanol parameters

Best wishes,
Art

On Dec 4, 2007, at 5:32 PM, Dallas B. Warren wrote:

>>> So this means that for me it's impossible to run the simulation of a
> phenol
>>> in a box of chloroform with ffamber99?
>>
>> No, it just means that you need to derive the parameters for these
> molecules
>> yourself according to the methods used in deriving the initial force
> fields.
>
> Or find the files / publications someone has done previous on that
> situation.
>
> Catch ya,
>
> Dr. Dallas Warren
> Lecturer
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9524
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to  
> resemble
> a nail.
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