[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)
jalemkul at vt.edu
Wed Jul 10 14:34:51 CEST 2013
On 7/10/13 8:32 AM, Atila Petrosian wrote:
> Dear Justin
> I do your tutorial entitled " KALP15 in DPPC ".
> In Step Three: Defining the Unit Cell & Adding Solvent,
> You said "Use trjconv to remove periodicity ".
> When I use trjconv -s em.tpr -f dppc128.gro -o dppc128_whole.gro -pbc mol
> -ur compact,
> gromacs tell me: Select group for output.
> Which group I should select? system or dppc?
It doesn't really matter. I usually stick with System, but in this case it's
irrelevant because InflateGRO is going to nix the waters in the next step, anyway.
Justin A. Lemkul, Ph.D.
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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