[gmx-users] .gro to .pqr

[Mona Habibi]

 Hi Justin,

Thank  you for quick answer, but I don't have the .tpr file, Is there any
other way?



On Wed, Jun 1, 2011 at 11:13 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Justin A. Lemkul wrote:
>
>>
>>
>> Mona Habibi wrote:
>>
>>> Hi,
>>> I have a single file in .gro  format and I want to change it to pqr
>>> format.
>>> I was wondering if there is anyway to make it?
>>> I tried to write the file with exactly the same format of pqr , but VMD
>>> can not read my file.
>>>
>>
>> editconf -mead outputs a .pqr file from an input coordinate (.gro, .pdb,
>> etc) file.
>>
>
> ...although in order to write all the necessary information, you would need
> a .tpr file.  A .gro contains only coordinates, not charges, etc.
>
> -Justin
>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Mona Habibi
Ph.D student
Biological and Condensed Matter Physics Group,
Dept. of Applied Mathematics, the University of Western Ontario,
1151 Richmond St. North, London (ON),  Canada N6A 5B7
Email: mhabibi2 at uwo.ca
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