[gmx-users] charge distribution

elham tazikeh elham.tazikeh at gmail.com
Sat Dec 27 21:54:22 CET 2014

Dear gromacs users
i d like to know about charge distribution in .itp file that how can fix
the charge of atoms
for instance, i simulated Aspirin in Human serum albumin, and i want to
know about their charges
in an article charge distribution was as below, but in my .itp file
(aquired by PRODRG server) i had 11 atoms instead of 13 atoms
please help me how can fix partial charges?
thanks for any hint

1OMOL1−0.635 15.99942CCK10.27 12.0113OMOM1−0.635 15.99944CCJ20 12.0115CR1CI
20 13.0196CR1CH20 13.0197CR1CG30 13.0198CR1CF30 13.0199CCE30 12.01110OAOD40
15.999411CCB40.38 12.01112OOC4−0.38 15.999413CH3CA50 15.035

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