[gmx-users] Thioester bond problem

Yun Shi yunshi09 at gmail.com
Fri Nov 4 19:51:16 CET 2011

Hi Alberto,

I used a "stupid" method to deal with this kind of non-standard moiety. You
can use AmberTools to parameterize your thioester, together with your
proteins, and then use acpype to convert they topology and coordinate files
to gromacs format. But I am not sure if you want to use amber force field.

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