[gmx-users] How to port the parmbsc0 correction to gromacs?
Mark.Abraham at anu.edu.au
Tue Jul 24 10:56:01 CEST 2012
On 24/07/2012 6:47 PM, ÏéÇ« ¿× wrote:
> Dear GMX users,
> As parmbsc0 force field significantly improve the representation of alpha/gamma torsions in nucleic acid simulations,i thus want to use the combination of parm99sb+parmbsc0 in Gromacs that was frequently employed in recent publications.
You will likely be best served contacting them to see if you can have
access to their .itp files.
> However, when i searched the whole forum, i can rarely find any hints for how to do this. Could someone be so kindly to give me a step-by-step guide for the porting parmbsc0 corrections to a exsiting AMBER forcefiled (such as parm99sb) in Gromacs?
If you don't succeed with the above, then you'll likely need to do your
own legwork, looking at the functional forms implemented in parmbsc0 and
available in GROMACS (see manual).
Understanding of parts of chapters 4 and 5 of the manual will be
required either way.
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