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Bug #620

Updated by Rossen Apostolov about 8 years ago

Due to the fact that gromacs internally breaks molecules during a simulation the total dipole is incorrect. If this total dipole is stored in the energy file it can be used for computing the dielectric constant in g_dipoles, resulting in values that are way too large. I have put a fatal error in g_dipoles whenever someone tries to use the energy file for computing the dielectric constant. This is unfortunate since that would be much quicker.



We can choose to either

- fix the computation of the dipole in mdrun

- not store the total dipole in the energy file anymore

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