Hi,
I'm trying to run MD on DS 2.5. I've solvated my protein and neutralized the system (truncated octahedral box of water). I've minimised the system using the CHARMm forcefield and tested the heating protocol which gives three output .dsv files, one with the name of my protein, one with _noconfs and one with _nowater tagged on. I can't seem to open the first one, and am wondering what the _noconfs represents. Fianlly which one should I take to start my equilibration run ? thanks for your help.
Cheers,
Nahoum
I'm trying to run MD on DS 2.5. I've solvated my protein and neutralized the system (truncated octahedral box of water). I've minimised the system using the CHARMm forcefield and tested the heating protocol which gives three output .dsv files, one with the name of my protein, one with _noconfs and one with _nowater tagged on. I can't seem to open the first one, and am wondering what the _noconfs represents. Fianlly which one should I take to start my equilibration run ? thanks for your help.
Cheers,
Nahoum
