Dear Users,
I need to apply a distance restraint between atoms 169 and 256. Therefore,
I am using MD input as below but I am not getting any restraint in output.
The input is:
Production simulation
&cntrl
imin = 0, irest = 1, ntx = 5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10,
ntc = 2, ntf = 2,
temp0 = 300.0,
ntt = 3, gamma_ln = 2.0,
nstlim = 15000000, dt = 0.002,ioutfm=1,iwrap=1,
ntpr = 2500, ntwx = 2500, ntwr = 2500, ntxo = 2, nmropt=1,
/
&ewald
/
&wt type = 'END'
/
&rst
iat=169,256, r1=1.0, r2=2.5, r3=4.0, r4=5.0,
rk2=25.0, rk3=25.0,
/
The output of the run is:
NSTEP = 750000 TIME(PS) = 5550.000 TEMP(K) = 302.94 PRESS =
129.3
Etot = -18822.1883 EKtot = 4486.0557 EPtot =
-23308.2439
BOND = 52.3887 ANGLE = 281.3905 DIHED =
282.8295
1-4 NB = 56.5672 1-4 EEL = 536.2203 VDWAALS =
3357.7699
EELEC = -27875.4099 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 2101.5253 VIRIAL = 1894.2281 VOLUME =
74277.0916
Density =
1.0011
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
I will be very thankful if someone could help me to figure out the error
made by me.
Thanks in advance.
Kshatresh
--
With best regards
************************************************************************************************
Dr. Kshatresh Dutta Dubey
Researcher,
Institute of Cell and Molecular Biology
Uppsala University
Uppsala, Sweden
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Received on Fri May 04 2018 - 05:30:04 PDT
