[gmx-users] Doubt from topology creation

Rakesh Pant rakesh.pant at students.iiserpune.ac.in
Tue Feb 21 16:05:58 CET 2017

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.


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

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