[gmx-users] adding windows to thermodynamic integration
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,
More information about the gromacs.org_gmx-users