[gmx-users] a question about force fields

[Banafsheh Mehrazma]

Dear Mark

Thanks for your reply

You said "These should function the same", are results of parm 99 and amber
99 the same?
Please explain more about (but you should check yourself that each cites
the same literature).

One more thing, I want to transfer Force Constant Kθ (kcal/ mol rad2)
and Equilibrium Bond Angle θeq (º) from PARM99 TO AMBER99, however there
are no such factors in ffbonded.itp in ffamber99, I looked through chapter
4, but didn't get any clue of what I should do.

Best regards.
Banafsheh

On Sat, Feb 18, 2012 at 5:11 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 18/02/2012 7:23 PM, Banafsheh Mehrazma wrote:
>
>> Dear all;
>> I am wondering if the amber99 in gromacs package is the same as PARM99
>> in Amber package, so that I can use the new modified parameters (which
>> is made in Amber package) in my simulation in gromacs? Or should I
>> make some changes?
>>
>
> These should function the same - but you should check yourself that each
> cites the same literature.
>
> Mark
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