[gmx-users] adding windows to thermodynamic integration

Yoav Atsmon-Raz yoav.atsmonraz at ucalgary.ca
Wed Mar 9 20:29:30 CET 2016

Hi everyone, I'm doing a TI calculation for a molecule that's of interest to me and the results after gmx bar processed the dhdl.xvg files aren't so good at certain points so I want to add some lambda values around the problematic ones and I was wondering if this means I have to do the entire set all over again (cause I need to input a new lambda vector) or can I just add several mdps for the new lambda values and let gmx bar work them along with the rest of the output is ok?

Thanks in advance,

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