Dear amber users,
I have a problem with my molecule. It's unfolding a lot after 6 stages of
heating to 300K.
Here the input file of Stage 6:
Stage 6 heating of ArsM 250 to
300K
&cntrl
imin=0, irest=1,
ntx=5,
nstlim=10000,
dt=0.0005,
ntc=2,
ntf=2,
ntt=1,
tautp=1.0,
tempi=250.0,
temp0=300.0,
ntpr=50, ntwx=50,
ntxo=2,iwrap=0
ntb=0,
igb=8,
cut=999.0,rgbmax=999.
/
Below 3 pictures of 3 different stages:
http://speedy.sh/QDuvp/hAs3MT-beforeheating.tga
http://speedy.sh/yvQnZ/hAs3MT-heat1.tga
http://speedy.sh/wVWd6/hAs3MT-afterheating.tga
Is there anything you can suggest?
Thank you for your help.
Regards,
Annika
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 07 2014 - 22:30:03 PDT
