GROMACS takes the protonation state of an amino-acid free in solvent at pH 7 as the default. Lys and Arg are protonated, while the Asp and Glu are unprotonated. For His, the proton could be either on ND1, on NE2 or on both and the selections are done automatically based on optimal ...
"selections. Go ahead an try it![PAR]",2 changes: 1 addition & 1 deletion 2 src/contrib/README Original file line numberDiff line numberDiff line change @@ -8,4 +8,4 @@ To add a program, you should edit CMakeLists.txt. The Gromacs Crew The GROMACS Crew 4...