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normal backward em step 2 (bonded interactions only) failure

  • naveen
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6 years 3 months ago #7508 by naveen
backward em step 2 (bonded interactions only) failure was created by naveen
Hi all,

I've been working with backwards trying to backmap a trial bilayer of 128 per leaflet DBPC(20:0,20:0). I am going from CG Martini to Gromos53a6. However, on my EM Step 2, (nonbonded interactions excluded), my minimization continues to fail at a particular oxygen.

There must be some issue with either my gromos map or my dbpc.itp file. The failure happens on O14 according to dbpc.itp. The dbpc.itp and gromos map were made from a dppc.itp and dppc gromos map, respectively. The chain lengths were appended to make dbpc.

files

If anyone could take a look at my itp and maps, I would greatly appreciate it.

Naveen

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6 years 3 months ago #7519 by riccardo
Replied by riccardo on topic backward em step 2 (bonded interactions only) failure
Hi,

does the backmapping of a single lipid work?

I can't download the files without making an account on box it seems.. can you share the files in some other way?

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