[gmx-users] minimization is not converging

Justin Lemkul jalemkul at vt.edu
Thu Sep 6 15:36:26 CEST 2018

On 9/6/18 9:34 AM, Bratin Kumar Das wrote:
> Respected Dr Justin,
>                                        In pdb2gmx command i used -ignh flag
> to ignore the hydrogens. Previously with out using this flag gave missing
> atom error. May be some hydrogens were missed. Is it possible that the
> error happening due to the flag (ignh).

No, because that's not what -ignh does.



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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