[gmx-users] Free Energy calculatio

Mark Abraham mark.j.abraham at gmail.com
Sun Apr 15 13:32:57 CEST 2018


Your error message is simple to resolve, if you include your moleculetype
directives in the right order (see reference manual). But I cannot
understand your real objective.


On Sun, Apr 15, 2018, 11:21 Anjali Patel <anjalipatel60316 at gmail.com> wrote:

> 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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