[gmx-users] puzzling about adding H atoms
xiaowu759 at hotmail.com
Sat Jul 4 03:08:24 CEST 2009
Dear gmx users,
Through the manual, I learn of that both pdb2gmx and protonate can add H atoms according to the hdb files. About it, I have some puzzles as follows:
Are the two programs equivalent in adding H atoms? If it is yes, why bother to develop another program? It seems that protonate program can not generate partial atom charges, so after protonation, it still needs to do so.
Thanks a lot ahead for any reply.
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