Re: [gmx-users] ffnonbonded value of charmm to charmm27 ff

[Mark Abraham]

Identify the equations into which they are inserted. Apply scaling
parameters to change the units. Learn to check others' work before
investing months of effort ;-)

Mark


On Thu, Apr 18, 2013 at 5:39 PM, 라지브간디  wrote:

> Dear gmx,
>
>
> I m having a confusion of using the literature value of non-bonded (
> charmm format) to use in gromacs over charmm27.ff ?
>
>
> For example, the literature reported the Carbon nonbonded as ( sigma
> =3.83, epsilon -0.0262 ), whereas the charmm27.ff in gromacs- ffnonbonded
> value listed for Carbon listed as (sigma 0.356359487256, epsilon  0.46024).
>
>
> so whats is the procedure to convert this literature value favor to
> charmm27 in gromacs?
>
>
> Thanks in advance.
>
>
>
>
> Regards
>
>
> Rajiv
>
>
>
>
>
> --
> gmx-users mailing listgmx-users@gromacs.org
> 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 gmx-users-requ...@gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
--
gmx-users mailing listgmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

[gmx-users] ffnonbonded value of charmm to charmm27 ff

[라지브간디]

Dear gmx,


I m having a confusion of using the literature value of non-bonded ( charmm 
format) to use in gromacs over charmm27.ff ? 


For example, the literature reported the Carbon nonbonded as ( sigma =3.83, 
epsilon -0.0262 ), whereas the charmm27.ff in gromacs- ffnonbonded value listed 
for Carbon listed as (sigma 0.356359487256, epsilon  0.46024). 


so whats is the procedure to convert this literature value favor to charmm27 in 
gromacs? 


Thanks in advance.




Regards


Rajiv




-- 
gmx-users mailing listgmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists