Re: [gmx-users] add force field

2011-02-09 Thread David van der Spoel 

On 2011-02-09 08.56, lina zhao wrote:

Hi,

Anyone has successfully tried to add some new force field in the default
force field (in 4.5)

so pdb2gmx can show up the (newly-added) force field which will also be
recognized by gromacs,

Thanks,

lina


Yes it's easy technically.
Just copy e.g. oplsaa.ff to new.ff and edit the files in that directory 
(not easy).


--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell  Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
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Re: [gmx-users] add force field

2011-02-09 Thread lina zhao 
I do believe so. ^_^

it works beautifully with the newly-added force field.

Thanks,

lina

On Wed, Feb 9, 2011 at 5:11 PM, Mark Abraham mark.abra...@anu.edu.auwrote:

  On 9/02/2011 7:47 PM, lina zhao wrote:


 Hi, it works

 before I thought it might share some similarity with 4.0.7 which some bash
 file helps to update the ff information.


 The mechanism changed in 4.5. Now forcefield.* files do something
 significant. Look at the contents and see.

 Mark


 Thanks,

 lina




 On Wed, Feb 9, 2011 at 4:02 PM, David van der Spoel 
 sp...@xray.bmc.uu.sewrote:

  On 2011-02-09 08.56, lina zhao wrote:

 Hi,

 Anyone has successfully tried to add some new force field in the default
 force field (in 4.5)

 so pdb2gmx can show up the (newly-added) force field which will also be
 recognized by gromacs,

 Thanks,

 lina

   Yes it's easy technically.
 Just copy e.g. oplsaa.ff to new.ff and edit the files in that directory
 (not easy).

 --
 David van der Spoel, Ph.D., Professor of Biology
 Dept. of Cell  Molec. Biol., Uppsala University.
 Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
 sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
  --
 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




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[gmx-users] add force field

2011-02-08 Thread lina zhao 
Hi,

Anyone has successfully tried to add some new force field in the default
force field (in 4.5)

so pdb2gmx can show up the (newly-added) force field which will also be
recognized by gromacs,

Thanks,

lina
-- 
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Please search the archive at 
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