[gmx-users] non-standard histidine

Elena Molteni molteni at unisi.it
Fri Jun 25 18:59:11 CEST 2004

Dear gmx-users,
i have still another question (on a different subject).
Does anyone have an idea of an "easy" but reasonable way/criterion to 
redistribute partial charges on a histidine which lacks the amide H, in 
order to build a modified residue for gromacs? Of course one can do an ab 
initio calculation, but the result seems to depend quite strongly on the 
basis used and also on the "model" used: HIS alone, HIS linked to other 
residues (in this case it distributes the charge also among the 
residues...) and so on.
Or is there any residue similar to this somewhere in the gromacs databases?

thanks in advance for any suggestions
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