Re: [gmx-users] Analysis tools and triclinic boxes

2013-11-06 Thread Mark Abraham
Hi,

They ought to, and we hope they do, but historically quality control of
analysis tools was threadbare, there is no testing of that kind of thing
now, and certainly no implied warranty. Especially at the existing price
point! ;-)

That comment could easily refer to (or be) an archaic code version, I'm
afraid. If you have doubts, please try to verify with a simple system the
behaviour you expect.

Mark


On Mon, Nov 4, 2013 at 7:29 PM, Stephanie Teich-McGoldrick 
stephani...@gmail.com wrote:

 Dear all,

 I am using gromacs 4.6.3 with a triclinic box. Based on the manual and mail
 list, it is my understanding that the default box shape in gromacs in a
 triclinic box. Can I assume that all the analysis tools also work for a
 triclinic box.

 Cheers,
 Stephanie
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Re: [gmx-users] Analysis tools and triclinic boxes

2013-11-04 Thread Justin Lemkul



On 11/4/13 1:29 PM, Stephanie Teich-McGoldrick wrote:

Dear all,

I am using gromacs 4.6.3 with a triclinic box. Based on the manual and mail
list, it is my understanding that the default box shape in gromacs in a
triclinic box. Can I assume that all the analysis tools also work for a
triclinic box.



All analysis tools should work correctly for all box types.  Is there a specific 
issue you are having, or just speculation?


-Justin

--
==

Justin A. Lemkul, Ph.D.
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

jalem...@outerbanks.umaryland.edu | (410) 706-7441

==
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