[gmx-users] Fibril not restrained?

Justin Lemkul jalemkul at vt.edu
Thu Jun 7 21:28:27 CEST 2018

On 6/7/18 2:28 PM, Angelina Malagodi wrote:
> Hello:
> I’m using 2beg.pdb and a modified version of the 2lmn.pdb fibril for several systems. The fibrils are quickly collapsing after the first step of production, even after including the posre restraints are called. I added the restraints by including:
> ; Include Position restraint file
> #ifdef POSRES_A
> #include “posre_Protein_chain_A.itp
> #endif

Without and end quote, this is syntactically incorrect. Note also that 
(at least on my view) your double quote is a stylized character, 
implying a non-plain text editor, which will not be parsed correctly. 
It's a weird "silent" problem but I have seen it before.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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