[gmx-users] GPCR MD Tutorial Using GROMACS (URL)

[Anirban Ghosh]

Hello Albert,

Good to know that!
I have carried out simulations using this FF in the range of 600 ns.

Regards,

Anirban

On Thu, Apr 26, 2012 at 3:47 PM, Albert <mailmd2011 at gmail.com> wrote:

> Hello Anirban:
>
>  thanks for kind comments.
>  How long did you mean " fairly long simulation time" ? does 1u ns belongs
> to this range? CHARMM36 ff is available in gromacs website and we can
> download it and put them into top directory and then it works. It is not
> need to make any modification by ourselves.
>
> best
> Albert
>
>
>
> On 04/26/2012 11:53 AM, Anirban Ghosh wrote:
>
>> Hello Albert,
>>
>> Thanks.
>> Yes, CHARMM36 indeed handles lipids very well. But currently GROMACS
>> 4.5.5 provides only the option for CHARMM27 FF and I found that ff43a1 very
>> well preserves the characters of both the protein as well as the lipids for
>> fairly long simulation time, hence I used that FF in the tutorial. But one
>> can surely add CHARMM36 to GROAMCS by doing all the necessary topology
>> conversions.
>>
>>
>> Regards,
>>
>> Anirban
>>
>
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