On Tue, Feb 3, 2015 at 9:45 AM, Urszula Uciechowska <
urszula.uciechowska.biotech.ug.edu.pl> wrote:
> Dear Amber users,
>
> I am trying to run MD simulations using restraintmask, but getting strange
> error:
>
> Error in group input::atommask.f::residue_namelist
> residue name should not have more than 4 chars
>
> my input file:
>
> production
> &cntrl
> imin = 0, irest = 1, ntx = 7,
> ntb = 2, pres0 = 1.0, ntp = 1,
> taup = 2.0,
> cut = 9, ntr = 1,
> ntc = 2, ntf = 2,
> tempi = 298.15, temp0 = 298.15,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 150000, dt = 0.002,
> ntpr = 200, ntwx = 200, ntwr = 200,
> restraintmask=':1-285.CA,N,C,O',restraint_wt=2.0
>
This mask should be :
1-285.CA,N,C,O
Where did you see the "." syntax in an Amber mask? I've seen several
people make this mistake, so I'm wondering if there is a typo somewhere
that we would be able to fix.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 03 2015 - 07:00:05 PST
