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Re: [lammps-users] Conversion of charmm format to xplor format.
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Re: [lammps-users] Conversion of charmm format to xplor format.


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 18 Sep 2017 10:34:38 -0400



On Mon, Sep 18, 2017 at 9:27 AM, R. Varsha <varsharani.0909@...24...> wrote:
Thank you Axel.!
And Yes I know already that both the softwares have their own forums. But if someone will not get proper solution for the problem from there then it should be better to get solution from wherever it is possible.

​people should look for help in the proper forum. that is the smart way to go about this.
it is not the job of the lammps-users community to help people that have problems with charmm/xplor/vmd.​
the advice to people to get help from a more suitable form *is* good advice.
 
Not all but some Lammps users have good knowledge related such softwares.
We should distribute our knowledge to other to help them.

​but that is the issue here. you are asking about something where you are not likely to get help here.
you should post to the VMD mailing list or post in the charmm forums depending what you generated your .psf file with.

axel.​
 


Regards,
Varsha 

On Mon, Sep 18, 2017 at 6:14 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Mon, Sep 18, 2017 at 2:34 AM, R. Varsha <varsharani.0909@...24...> wrote:
> Hello Stefan,
>
> Charmm software is related to lammps. Just visit the following link-
http://www.charmm-gui.org
>
> And the psf files about which I asked created in VMD. And VMD is also
> related to lammps.

the fact that both charmm-gui and VMD support creating LAMMPS readable
output does *not* make these tools a topic for the lammps-users
mailing list.
charmm has forums of their own and VMD has a mailing list. which of
the two is the better fit i cannot say, but for certain, this is not a
topic for lammps-users.

axel.


>
> Thanks
>
> Regards,
> Varsha
>
> On Sat, Sep 16, 2017 at 1:04 AM, Giacomo Fiorin <giacomo.fiorin@...24...>
> wrote:
>>
>> In this case, please read the PSFGen and VMD documentation.
>>
>> On Fri, Sep 15, 2017 at 1:46 AM, R. Varsha <varsharani.0909@...24...>
>> wrote:
>>>
>>> Dear Giacomo,
>>>
>>> I created that psf file in vmd not in CHARMM. Then how this program will
>>> convert the format itself.
>>> I have attached snapshot of the problem.
>>>
>>> On Thu, Sep 14, 2017 at 8:06 PM, Giacomo Fiorin
>>> <giacomo.fiorin@...24...> wrote:
>>>>
>>>> CHARMM (the program) can do the conversion.  If you have generated the
>>>> system with it, you should be able to do the conversion.
>>>>
>>>> I paste here the useful link for future use by those few who search the
>>>> list archives:
>>>> https://www.charmm.org/ubbthreads/
>>>>
>>>> On Thu, Sep 14, 2017 at 10:06 AM, Stefan Paquay <stefanpaquay@...24...>
>>>> wrote:
>>>>>
>>>>> I think neither charmm nor xplor are directly related to lammps, so
>>>>> while you might get lucky and someone on this list knows, it might make more
>>>>> sense to ask around on more charmm or xplor oriented mailing lists, or just
>>>>> googling it.
>>>>>
>>>>> On Sep 14, 2017 7:19 AM, "R. Varsha" <varsharani.0909@...24...> wrote:
>>>>>>
>>>>>> Hello everyone,
>>>>>>
>>>>>> I want to change my psf file format which is in CHARMM format. I need
>>>>>> to convert it in XPLOR format. How can I do this conversion.?
>>>>>>
>>>>>>
>>>>>> Thanks
>>>>>>
>>>>>>
>>>>>> Regards
>>>>>> Varsha
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------
>>>>>> Check out the vibrant tech community on one of the world's most
>>>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>>>> _______________________________________________
>>>>>> lammps-users mailing list
>>>>>> lammps-users@...655....net
>>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> Check out the vibrant tech community on one of the world's most
>>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>>> _______________________________________________
>>>>> lammps-users mailing list
>>>>> lammps-users@...655....net
>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Giacomo Fiorin
>>>> Associate Professor of Research, Temple University, Philadelphia, PA
>>>> Contractor, National Institutes of Health, Bethesda, MD
>>>> http://goo.gl/Q3TBQU
>>>> https://github.com/giacomofiorin
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Check out the vibrant tech community on one of the world's most
>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>> _______________________________________________
>>>> lammps-users mailing list
>>>> lammps-users@...655....net
>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>
>>>
>>
>>
>>
>> --
>> Giacomo Fiorin
>> Associate Professor of Research, Temple University, Philadelphia, PA
>> Contractor, National Institutes of Health, Bethesda, MD
>> http://goo.gl/Q3TBQU
>> https://github.com/giacomofiorin
>
>
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@...655....net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.