[gmx-users] Doubt from topology creation

[Rakesh Pant]

Dear Justin

I am sharing the link, please have a look.

https://www.dropbox.com/s/b1czeuf9hbrjwxi/atomname2type.n2t?dl=0
https://www.dropbox.com/s/b8mfxktucuqge5k/file.pdb?dl=0
https://www.dropbox.com/s/7v58inob81ogo3m/to.top?dl=0

Thanks




On Tue, Feb 21, 2017 at 11:30 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 2/21/17 10:05 AM, Rakesh Pant wrote:
>
>> Dear all,
>>
>> I am trying to create a topology for a molecule using g_x2top and have
>> defined all the atoms with connectivity in *atomname.n2t* file with
>> different opls no. for all different types of atoms.
>>
>> But when I create topology, it does not identify all different atomtypes
>> and takes one common opls no. for some of the atoms.
>>
>> I have attached the pdb file and .n2t file.
>>
>>
> The list does not accept attachments.  If you want to share files, upload
> them to a file-sharing service and provide the URL.
>
> -Justin
>
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-- 
Rakesh Pant/राकेश पंत
Research Fellow/अनुसंधान फेलो
Indian Institute of Science Education and Research (IISER)
भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
Pune-411008, India/ पुणे - ४११००८, भारत
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm