[gmx-users] minimization is not converging
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.
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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