On 8/28/13 11:48 AM, Albert wrote:
Hello:
I am constraining one part of the protein and trying to generate md.tpr with
command:
grompp -f md.mdp -c npt4.gro -n -o md.tpr
it works fine in 4.6.3, but it failed in 4.5.5 with following warning messages:
WARNING 1 [file md.mdp, line 65]:
Unknown left-hand 'cutoff-scheme' in parameter file
Makes sense; this option did not exist before version 4.6.
WARNING 2 [file helix.itp, line 1]:
Too few parameters on line (source file toppush.c, line 1501)
Looks concerning - what's line 1?
WARNING 3 [file md.mdp]:
The sum of the two largest charge group radii (13.715767) is larger than
rlist (1.000000)
How big is your box? This may very well be a simple periodicity issue.
http://www.gromacs.org/Documentation/Errors#The_sum_of_the_two_largest_charge_group_radii_(X)_is_larger_than.c2.a0rlist_-_rvdw.2frcoulomb
-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
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
