[gmx-users] Missing bond
das.sudip37 at gmail.com
Sat Apr 1 07:18:15 CEST 2017
While I am preparing my system topology with pdb2gmx for a system
containing enzyme with 30 non-ionic surfactant molecules in water, I got 36
number of bonds per surfactant molecules, but actually it has 37 bonds
(anyways, the number of angle, dihedral etc. are correct). From the
generated topology for this surfactant, I found out the missing bond. But I
checked that I have incorporated that bond in aminoacids.rtp file and that
bond type is also present in the ffbonded.itp file.
To figure out the reason, I used the pdb2gmx for a system with only 30
surfactant molecules in water (no enzyme). Again I encountered the same
So, what could be the solution? Please assist me.
Thanks in advanced.
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