[gmx-users] Free Energy calculatio

Anjali Patel anjalipatel60316 at gmail.com
Sun Apr 15 11:21:37 CEST 2018

Dear gromacs users,

I want to do Gibbs Free energy calculations. In my case their are two
molecule in PDB file. I have generated topology file by TopolGen-1.1. Now
got the error like Syntax error - File structure.top, line 10 Last line
read: '[ moleculetype ]' Invalid order for directive moleculetype. I tried
a lot to solve this but as per my understanding i have to include both
molecule in couple-moltype in .mdp but in principle it is not possible by
relevant site. How i can solve this error.
     Any help will highly be appreciated

With regards
Anjali Patel
Research Scholar
Department of Physics
The M S University of Baroda, Vadodara-390002

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