[gmx-users] Hi ..
Mark.Abraham at anu.edu.au
Thu Aug 17 05:46:03 CEST 2006
Navratna Vajpai wrote:
> Dear All
> I have been able to carry on with the MD run of my peptides. But when I
> converted the traj into the pdb file I realized that there are no HA
> atoms in the pdb. I checked the rtp file and found that even those atoms
> are not defined there. So can anyone tell me how to get the HA (after or
> before the MD run) as i need them explicitly . I was trying to look for
> the options available in the trjconv but could not find.
> Thanks and regards
Does your force field include explicit non-polar hydrogen atoms? Or does
it use united atoms?
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