[gmx-users] Error in system_inflate.gro coordinates does not match
jalemkul at vt.edu
Tue Jul 22 01:18:23 CEST 2014
On 7/21/14, 11:30 AM, RINU KHATTRI wrote:
> hello everyone
> thanks justin it works but problem is at the same place even one more
> problem ligand is out side the protein and protein is out side the popc
So you've placed the ligand incorrectly or otherwise manipulated the coordinates
wrong. Given the absence of any other information, it's impossible to suggest
> kindly help
> On Sat, Jul 19, 2014 at 7:39 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 7/19/14, 9:56 AM, RINU KHATTRI wrote:
>>> hello everyone
>>> i know justin -D is for minim.mdp not for topology i used simply D
>> That's still wrong. There should be no "D" or "-D" in the #ifdef
>> statement; it's cpp macro syntax. Please look at the block I provided
>> #ifdef STRONG_POSRES
>> #include "strong_posre.itp"
>> Use it exactly. Copy and paste it. Invoke it with "define =
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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