Hello all,I am trying to run some implicit solvent simulation of polyalanine
(with some other AA mutation)
I wish to run replicas in temp range 260-700 K.
After going through tutorial Replica Exchange Simulations with AMBER 10
TUTORIAL A7,
using makeCHIR_RST gives
<
http://ambermd.org/tutorials/advanced/tutorial7/files/ala10_chir.dat>
ala10_chir.dat <
http://ambermd.org/tutorials/advanced/tutorial7/files/ala10_chir.dat>
#
# chirality for residue 2 atoms: N C HA CB
&rst iat=7,15,10,11,
r1=10., r2=60., r3=80., r4=130., rk2 = 10., rk3=10., &end
#
# chirality for residue 3 atoms: N C HA CB
&rst iat=17,25,20,21, &end
#
Only residue 2 is given r1,r2,r3,r4, rk2, rk3, None of the other residues
were given r values.
Do I have to put in these values by manually going in chir.dat file, Or
there are some default value which it takes for other residues.
Thanks a lot for your reply
Amit
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Received on Wed Feb 11 2009 - 01:23:20 PST
