[gmx-users] .gro to .pqr

[Justin A. Lemkul]

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

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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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