[gmx-users] Gromos54a8

rajat desikan rajatdesikan at gmail.com
Thu Oct 24 12:43:48 CEST 2013

Dear all,
I want to use the Gromos54A8 FF in gromacs. They are available in gromos
format in http://www.gromos.net/main.pl   ATB is yet to release it in
gromacs format.

I want to undertake the conversion of this FF to gromacs format. Apart from
the user contributions, I do not see any other relevant scripts.

Can someone give me relevant pointers for undertaking this task? What
quantities should I calculate, etc (Justin recently computed single point
energies for creating a charmm36 port to gromacs...can you help me here?)

Thank you.
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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