[gmx-users] Fw: trjconv -pbc and broken reside
Mark.Abraham at anu.edu.au
Wed Apr 27 09:06:03 CEST 2011
On 4/27/2011 4:55 PM, ana johari wrote:
> dear justin,
> Hello,after 5ns MD,based on your recommend, I use" trjconv -f -s
> -pbc -mol -center -o *.pdb" command to get the whole protein without
> any separation,but I found some part of the residue was broken,and
> some new bond at the end of some residue was formed.I need the intact
> molecule for docking,but how should I solve this problem.
> any advice was appreciate.
See http://www.gromacs.org/Documentation/FAQs #9 and #11.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users