Hi,
I am calculating free energies of solvation using thermodynamic
integration on amber 7 for a number of small molecules.
Each time I change the charges on these small molecules I need to rerun
the simulations to get the numbers for the free energy calculation.
I would like to use the saved mdcrd files along with a new topology
files to estimate the free energy value since the partial charges
differences should not change motion nor the explicit water positions
all that drastically.
I am fine when I just want to get energies but when I use icfe=1 (along
with a clambda value) to try and get the dv/dl values to output, I get a
core dump.
Can anyone help to shed some light on the problem?
Thanks, Matthew
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Received on Fri Apr 18 2008 - 21:16:33 PDT
