[gmx-users] Fw: problem with kalp in dppc simulation justin tutorial

Justin Lemkul jalemkul at vt.edu
Mon Sep 28 22:23:29 CEST 2015

On 9/28/15 4:14 PM, ‪neda razavi‬ ‪ wrote:
>      ----- Forwarded Message -----
>    From: ‪neda razavi‬ ‪ <razavineda22 at yahoo.com>
>   To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
>   Sent: Monday, 28 September 2015, 22:54:24
>   Subject: problem with kalp in dppc simulation justin tutorial
>      In the simulation of KALP15 in DPPC , why the dppc lipids are splitted across the unit cell?what is the type of splitting and how can we stop it?and why we ignore it via using maxwarn option?!!!

It's called periodic boundary conditions and you should probably read about what 
this means before even attempting to do a simulation.

The last question is answered by following the link I provide in the tutorial, 
which explains it.  Please do a bit of background reading before firing off a 
million questions to the list, especially when things are explained for you in 
the tutorial.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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