[gmx-users] Different fudge scaling against the default ones

[Mark Abraham]

See http://manual.gromacs.org/online/mdp_opt.html#pp

Mark

On Thu, Sep 25, 2014 at 8:34 AM, Chandan Choudhury <iitdckc at gmail.com>
wrote:

> Dear gmx users,
>
> I see the following lines in the forcefield.itp file of amberGS.ff (gmx
> 466) (share/gromacs/top/amberGS.ff/) :
>
>
> ;------------------------------------------------------------------------------------------------------------------------------
> #define _FF_AMBER
> #define _FF_AMBER94
>
> [ defaults ]
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
> #ifdef TRUE_AMBERGS_NOVDW14_SCALING
> 1               2               yes             1.0     0.8333
> #else
> 1               2               yes             0.5     0.8333
> #endif
>
> #include "ffnonbonded.itp"
> #include "ffbonded.itp"
> #include "gbsa.itp"
>
> ;------------------------------------------------------------------------------------------------------------------------------
>
> For the defaults section, it seems that it is possible to use different
> fudge scaling (1.0, 0.833) against the default ones (0.5, 0.8333).
> The default one gets selected automatically. I think one needs add a line
> in
> .mdp file, but I do not know what needs to be done for selection the
> different one.
>
> Can anyone shed light on it?
>
> Thanks
>
> Chandan
>
> --
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
> India
>
> *"All work and no play makes Jack a dull boy...”*
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>