[gmx-users] impropers in Gromacs and acepype tool

Chetan Mahajan chetanvm10 at gmail.com
Thu Mar 6 23:16:25 CET 2014


I just wanted to check the order of atoms in a improper in gromacs input
file *.top. According to urea example on page 137 ( section 5.7)of manual
4.6.4, order of i,j,k,l atoms in improper always starts with central atom,
whereas that in a *.top file generated with acepype lists i,j,k,l order for
improper in formate ion as H O C O. Central atom at third position. Is this
right or bug in the tool acepype?

I appreciate your response.


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