Protonated aspartic acid

Date: Wed Mar 24 2004 - 06:10:11 CST

I am trying to use a protonated aspartic acid (CHARM27 forcefield ) and when running through
psfgen I use residue name ASPP for the non-backbone atoms. psfgen seems
to recognise the residue patch (ie ASPP being part of the ASP residue) however removes the
vital proton neutralising the residue.

I have got around this be creating a new residue that includes the ASP
backbons and the ASPP patch atoms in the CHARM topology file. I am
unsure about the way I have manually combined these however and would
prefer not to use this!

Anyone else used protonated acid patches?

Advice welcome!

Adrian Wiley

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:28 CST