Hi there,
I tried to use the sander API to calculate the energy of some TIP4P water molecules in the gas phase. The error message I got was “Cannot use igb>0 with extra-point force fields".
I think that error is reasonable because generalized Born models may not support off-center charges. However, igb = 6 is actually a gas-phase simulation where evaluating point charge interactions should be straightforward. Could this be fixed simply by modifying the sanity check in the source code?
Thanks,
- Lee-Ping
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Received on Fri Feb 16 2018 - 06:00:06 PST
