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
/
What is wrong here? I am using amber14
Please suggest.
best regards
Urszula Uciechowska
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 03 2015 - 07:00:04 PST
