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

Albert mailmd2011 at gmail.com
Thu Apr 26 12:17:49 CEST 2012

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.


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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