Dear amber users,
I have problem with heating my system ... I minimized my complex first restarined and then run free minimization.When I
started heating it says could not read velocities from the crd file...
initial minimization relax all atoms
&cntrl
imin = 1,
maxcyc = 1000,
ncyc = 500,
ntb = 1,
cut = 9
/
Input for heating and equilibration :
equilibration
&cntrl
ipimd = 2,
ntb = 2,
ntp = 1,
ntx = 5,
irest = 1,
cut = 9,
temp0 = 300.0,
ntt = 4,
nchain = 4,
nstlim = 10, dt = 0.0002,
ntpr = 1, ntwx = 5, ntwr = 5,
/
How to change the input file for the min or heating?
Thank you in advance for your suggestions...
/Urszula
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 09 2011 - 02:00:02 PST
