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.
Cheers
Tom
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.
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
