Re: [AMBER] prepare prepin file from MCPB results

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Mon, 6 Mar 2017 22:00:18 -0600

Hi Abhilash,

Why do you need to make a prepin file? The example in the tutorial (http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm <http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm>) doesn’t need any prepin file to generate the final prmtop and inpcrd files.

Kind regards,
Pengfei

> On Mar 6, 2017, at 2:34 AM, Abhilash J <md.scfbio.gmail.com> wrote:
>
> Hi everyone,
>
> I need to make one prepin file and one frcmod file for HEME, like the
> one in Bryce database of AMBER parameters (
> http://personalpages.manchester.ac.uk/staff/Richard.Bryce/amber/cof/heme_all.in).
> I was able to prepare the HEME group as mentioned in MCPB tutorial (
> http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm). I am
> attaching the mol2, frcmod and other relevent files generated. I want to
> understand how i can prepare prepin and frcmod files joining the mol2 files
> of HEME ring and Iron.
> I tried using parameters from Bryce database but it is giving error
> when i load them in tleap
>
> Regards
>
> Abhilash
> <comp_tleap.in><FE1.mol2><HM1.mol2><comp_mcpbpy.pdb><HEM.frcmod>_______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 06 2017 - 20:30:02 PST