[gmx-users] H-atoms in .hdb file

Justin A. Lemkul jalemkul at vt.edu
Tue Jun 26 16:28:34 CEST 2012

On 6/26/12 10:25 AM, Shima Arasteh wrote:
>   Dear gmx users,
> However this H-atom is defined in .hdb file of force field before, why sometimes I need to add a H-atom to the pdb on my own?

A properly constructed .hdb entry eliminates the need for manual introduction of 
H atoms.  If you aren't achieving the desired behavior, you will have to be a 
lot more specific about what you're doing and what you're observing.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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