On Tue, Jan 02, 2007, Esther Brugger wrote:
>
> (1) Is it correct if I put ntc=2, ntf=2 in this distance restraints MD
> simulation? or I shouldn't use it in this restraint calcuation.
Should be OK, assuming you are not trying to restrain a C-H (or N-H, O-H) bond
distance.
> Here is the input file:
> NPT MD 100ps with Distance Restrains
> &cntrl
> nmropt=1, pencut = -0.001,
> ntb = 2, pres0 = 1, ntp = 1,
> taup = 2.0, cut = 12,
> ntc = 2, ntf = 2,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 50000, dt = 0.002, vlimit=20,
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> & wt type = 'END'/
> DISANG=DIST.RST
>
>
> (3) Here is the file of my DISANG file, I really wish someone can help me
> to write it in a simple way.
I don't understand the queestion. What is wrong with the DISANG file (looked
OK to me at a brief glance....)? Looks like you are restraining the various
H-H distances to be between 2 and 5 Ang.
[I don't think there is anyway to make it "simpler": DISANG files are meant to
be read by a computer; they can also be read and edited by humans, but I don't
see why you need to do that here.]
...regards...dac
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Received on Wed Jan 03 2007 - 06:07:30 PST
