Re: [gmx-users] add zinc in gromacs/cpmd

Hi Jacopo, Find the file qm_cpm.c in src/mdlib and add your parameters at line 353. You will need some parameters for zinc. I've used the following parameters, but I didn't test the influence on the obtained results: case 30: { strncpy(qmmm_data->atomdata[i].atomstr,"Zn", sizeof(qmm

[gmx-users] add zinc in gromacs/cpmd

In the list i found infos about an error i can find working with gromacs/cpmd, the Zinc atom is not in the source code. Can anybody help me to what number i have to put in the codo to correctly add this atom. Thanks Jacopo ___ gmx-users mailing list