On 31/03/2021 07:39, Michael Shokhen wrote:
> Dear AMBER experts,
> The coarse-grained SIRAH force field is implemented in AMBER20.
> There are several tutorials also. Thanks to them I have converted
> PDB all-atomic structure of my protein to the SIRAH coarse-grained
> file format and successfully conducted molecular dynamics simulation.
> The problem is how to convert the final SIRAH coarse-grained
> file format of my protein back to all-atomic PDB file format.
> Unfortunately, this information is missed in AMBER SIRAH tutorials.
> Your help appreciated.
> Michael
Dear Michael,
I have written a C code that backmaps SIRAH CG structures into FG ones, and I plan to publish it as part of a work that is still in progress. How urgently do you need the backmapping done?
Cheers,
Charo
--
Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
UK
https://charodelgenio.weebly.com
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Received on Wed Mar 31 2021 - 01:00:02 PDT
