[sassie-web/sassie2-feedback][important] 'TAMC post region not recognized' xin.gao.15@ucl.ac.uk

[genapp.not...@gmail.com]

subject : TAMC post region not recognized
from : xingaoucl
email : xin.g...@ucl.ac.uk
level : important
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Hi,I have been trying to run TAMC simulation. The system can recognized my input Flexiable region, but not the post regions. The pdb file and psf file were generated form Charmgui PDB reader. Hope you can help me whith that. Many Thank.

[mads...@gmail.com]

Hi,

I noticed that you have a typo in one of your inputs:

post_basis_string_array":["segname PORA and resid < 125","segname PORA and resid > 142","segname PORB and resid < 125","segname PORB and resid > 142"],"delta_theta_array":["30.0","30.0","30.0","30.0"],"lowrg":"0","highrg":"300","directedmc":"0”}

PORA and PORB should probably be PROA and PROB?

Not sure if that is your problem.

Antibodies and similar molecules can have odd topology so make sure you understand the direction of the move set and that all atoms the constitute the post regions are correctly defined for either a forward or reverse move set.

It may not matter, but while you do have two segment definitions in your PDB/PSF files you only have a single chain definition (“P”) which is inconsistent.

Let me know if this helps.

Cheers,

Joseph