[gmx-users] CHARMM 36 force field

Thomas Piggot t.piggot at soton.ac.uk
Fri Oct 7 15:55:35 CEST 2011

Hi Giovanni,

Rather than me just provide you with an mdp file I would suggest that 
you go through the Klauda paper with a copy of the online GROMACS mdp 
options open (http://manual.gromacs.org/online/mdp_opt.html). This way 
you should be able to work out what the appropriate setting are yourself 
using this online help. This should be far more useful for you in the 
long term.

Of course I am happy to answer any specific questions you have about the 
choices that are still unclear to you after you have tried this 
(although most should be pretty clear I think). Or, if you have already 
done this and you are still unsure about an mdp option you will have to 
be more specific in your question.



Giovanni Mancini wrote:
> Dear Tom, 
>    Thank you very much for your answer. I am aware of the paper you 
> suggested but it is not clear for all mdp parameters. My intent is the 
> simulation of a small organic molecule into the DPPC membrane making use 
> of the CHARMM36 force field. There are significant differences when I 
> change some mdp parameters, according to the advice from the gmx-user 
> list. If there is a checked set of the above parameters that are really 
> work with the NPT ensemble, may I have access to it?
> Best regards
> Giovanni

Dr Thomas Piggot
University of Southampton, UK.

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