Hi
Thank you for your previous help, my input now work correctly, but I am
still not sure of what it will do.
This is my input
***********************************************************************
equilibration a volume constant thermalisation avec contrainte prot
&cntrl
nstlim=50000, dt=0.002,
irest=0, ntx=1, t=0.0, ig=190908,
ntpr=1000, ntwr=1000, ntwx=1000, iwrap=1,
tempi=100.0, temp0=300.0, ntt=3, gamma_ln=1.0,
ntb=1, ntp=0,
ntc=2, ntf=2,
cut=10.0
ntr=1, restraint_wt=5.0, restraintmask=":1-227",
nmropt=1,
/
&wt
type='TEMP0',
istep1=1,
istep2=20000,
istep2=0,
imult=0,
iinc=0,
value1=100,
value2=300,
/
&wt
type='END'
/
****************************************
And I got that on the output :
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
TEMP0 1 0 100.000000 300.000000 0 0
Warning: ISTEP1 >= ISTEP2
RESTRAINTS:
** No restraint defined **
Done reading weight changes/NMR restraints
It looks like sander does not correctly read the istep1 and istep2 or I
do not understand the warning. I join the mdout file, I think TEMP0 is
always 100K and do not smoothly increase after 20000 steps TEMP is still
around 100K.
An other thing, I change my input in order to use new flags for
restraint with ntr=1 (restraint_wt and restraintmask). I got the correct
number of atoms but the restraint_wt value never appears in the output
file (only at the beginning in my input), is it ok and is it a way to
check that the value is correctly read ?
Thanks
Germain
Ross Walker a écrit :
> Hi Germain,
>
> Firstly you don't have nmropt=1 in you cntrl namelist. I think the
> restraints also need to come last, after the &wt namelists.
>
> All the best
> Ross
>
>
>> -----Original Message-----
>> From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
>> Of Germain Vallverdu
>> Sent: Friday, September 19, 2008 8:18 AM
>> To: amber.scripps.edu
>> Subject: AMBER: increasing temperature smoothly
>>
>> Dear amber users
>>
>> I would like to know if the following input will do what I want. I would
>> like to start a simulation with temp0=100K and in the first 20000 steps,
>> I would like temp0 increase linearly from 100K to 300K and then keep the
>> value of 300K for the remainder of the run.
>>
>> equilibration a volume constant thermalisation avec contrainte prot
>> &cntrl
>> nstlim=50000, dt=0.002,
>> irest=0, ntx=1, t=0.0, ig=300708,
>> ntpr=1000, ntwr=1000, ntwx=1000,
>> tempi=100.0, temp0=300.0, ntt=3,
>> ntb=1, ntp=0,
>> ntc=2, ntf=2,
>> cut=10.0
>> ntr=1,
>> /
>> Keep protein fixed with weak restraints
>> 10.0
>> RES 1 227
>> END
>> END
>> &wt
>> type='TEMP0',
>> istep1=1,
>> istep2=20000,
>> istep2=0,
>> imult=0,
>> iinc=0,
>> value1=100,
>> value2=300,
>> /
>> &wt
>> type='END'
>> /
>>
>> I got the following error message
>>
>> PGFIO-F-252/formatted read/unit=5/operation attempted after end of file.
>> File name = eq_v.in formatted, sequential access record = 34
>> In source file _rgroup.f, at line number 175
>>
>>
>> Thanks
>>
>> Germain
>>
>> --
>> Germain Vallverdu
>> Laboratoire de Chimie Physique
>> Université Paris Sud 11
>> germain.vallverdu.lcp.u-psud.fr
>> ma page perso <http://pagesperso.lcp.u-psud.fr/vallverdu/>
>> 01 69 15 30 38 / 06 88 59 08 87
>> -----------------------------------------------------------------------
>> The AMBER Mail Reflector
>> To post, send mail to amber.scripps.edu
>> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
>> to majordomo.scripps.edu
>>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>
--
Germain Vallverdu
Laboratoire de Chimie Physique
Université Paris Sud 11
germain.vallverdu.lcp.u-psud.fr
ma page perso <http://pagesperso.lcp.u-psud.fr/vallverdu/>
01 69 15 30 38 / 06 88 59 08 87
-------------------------------------------------------
Amber 9 SANDER 2006
-------------------------------------------------------
| Run on 09/22/2008 at 05:59:33
[-O]verwriting output
File Assignments:
| MDIN: eq_v.in
| MDOUT: eq_v.out
|INPCRD: mintot.restrt
| PARM: ../../ceru_pH8.top
|RESTRT: eq_v.restrt
| REFC: mintot.restrt
| MDVEL: mdvel
| MDEN: mden
| MDCRD: eq_v.crd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
equilibration a volume constant thermalisation avec contrainte prot
&cntrl
nstlim=50000, dt=0.002,
irest=0, ntx=1, t=0.0, ig=190908,
ntpr=1000, ntwr=1000, ntwx=1000, iwrap=1,
tempi=100.0, temp0=300.0, ntt=3, gamma_ln=1.0,
ntb=1, ntp=0,
ntc=2, ntf=2,
cut=10.0
ntr=1, restraint_wt=5.0, restraintmask=":1-227",
nmropt=1,
/
&wt
type='TEMP0',
istep1=1,
istep2=20000,
istep2=0,
imult=0,
iinc=0,
value1=100,
value2=300,
/
&wt
type='END'
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 27.854
| New format PARM file being parsed.
| Version = 1.000 Date = 07/24/08 Time = 18:04:28
NATOM = 27219 NTYPES = 17 NBONH = 25405 MBONA = 1851
NTHETH = 4047 MTHETA = 2506 NPHIH = 7734 MPHIA = 4855
NHPARM = 0 NPARM = 0 NNB = 51324 NRES = 8110
NBONA = 1851 NTHETA = 2506 NPHIA = 4855 NUMBND = 58
NUMANG = 123 NPTRA = 44 NATYP = 38 NPHB = 1
IFBOX = 1 NMXRS = 40 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 1581266
| Hollerith 171426
| Integer 863206
| Max Pairs 1959768
| nblistReal 326628
| nblist Int 848268
| Total 29915 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 0, nmropt = 1
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 1000
iwrap = 1, ntwx = 1000, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Molecular dynamics:
nstlim = 50000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = 20.00000
Langevin dynamics temperature regulation:
ig = 190908
temp0 = 300.00000, tempi = 100.00000, gamma_ln= 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
NMR refinement options:
iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1
scalm = 100.00000, pencut = 0.10000, tausw = 0.10000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 55.707 Box Y = 67.721 Box Z = 71.744
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 60 NFFT2 = 72 NFFT3 = 72
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
Mask :1-227; matches 3580 atoms
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
TEMP0 1 0 100.000000 300.000000 0 0
Warning: ISTEP1 >= ISTEP2
RESTRAINTS:
** No restraint defined **
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 7878
| Atom division among processors:
| 0 3414 6804 10206 13608 17010 20412 23814
| 27219
Sum of charges from parm topology file = -0.00000010
Forcing neutrality...
| Running AMBER/MPI version on 8 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8350E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 1285982
| TOTAL SIZE OF NONBOND LIST = 9860526
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 144.71 PRESS = 0.0
Etot = -110687.6567 EKtot = 8088.1491 EPtot = -118775.8058
BOND = 118.2113 ANGLE = 543.0451 DIHED = 1870.1948
1-4 NB = 708.8992 1-4 EEL = 10994.4530 VDWAALS = 16431.8065
EELEC = -149442.4157 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4026E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 98.34 PRESS = 0.0
Etot = -93779.4603 EKtot = 5496.3685 EPtot = -99275.8287
BOND = 283.2210 ANGLE = 906.7699 DIHED = 1944.4381
1-4 NB = 736.5023 1-4 EEL = 10999.8051 VDWAALS = 13401.2728
EELEC = -127725.5356 EHBOND = 0.0000 RESTRAINT = 177.6977
EAMBER (non-restraint) = -99453.5264
Ewald error estimate: 0.6712E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 101.68 PRESS = 0.0
Etot = -93806.1331 EKtot = 5683.2197 EPtot = -99489.3529
BOND = 301.4622 ANGLE = 981.5110 DIHED = 1952.6719
1-4 NB = 732.8871 1-4 EEL = 10957.1901 VDWAALS = 13806.9959
EELEC = -128411.9235 EHBOND = 0.0000 RESTRAINT = 189.8524
EAMBER (non-restraint) = -99679.2053
Ewald error estimate: 0.1988E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 101.30 PRESS = 0.0
Etot = -94196.6017 EKtot = 5661.5856 EPtot = -99858.1872
BOND = 300.3195 ANGLE = 928.1096 DIHED = 1943.6064
1-4 NB = 739.8021 1-4 EEL = 10991.5404 VDWAALS = 14146.4001
EELEC = -129104.9920 EHBOND = 0.0000 RESTRAINT = 197.0268
EAMBER (non-restraint) = -100055.2141
Ewald error estimate: 0.4545E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 100.95 PRESS = 0.0
Etot = -94522.2647 EKtot = 5642.5383 EPtot = -100164.8030
BOND = 307.4636 ANGLE = 943.1072 DIHED = 1960.5755
1-4 NB = 733.9056 1-4 EEL = 10998.7824 VDWAALS = 14211.2785
EELEC = -129506.2367 EHBOND = 0.0000 RESTRAINT = 186.3209
EAMBER (non-restraint) = -100351.1239
Ewald error estimate: 0.8982E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 100.06 PRESS = 0.0
Etot = -94708.5195 EKtot = 5592.5980 EPtot = -100301.1175
BOND = 293.3545 ANGLE = 950.9084 DIHED = 1944.1587
1-4 NB = 744.2482 1-4 EEL = 10991.8788 VDWAALS = 14249.4491
EELEC = -129676.2080 EHBOND = 0.0000 RESTRAINT = 201.0928
EAMBER (non-restraint) = -100502.2103
Ewald error estimate: 0.2167E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 100.03 PRESS = 0.0
Etot = -94809.5298 EKtot = 5591.0975 EPtot = -100400.6273
BOND = 310.6405 ANGLE = 956.0766 DIHED = 1951.8952
1-4 NB = 727.4308 1-4 EEL = 10993.9714 VDWAALS = 14416.8062
EELEC = -129953.0676 EHBOND = 0.0000 RESTRAINT = 195.6197
EAMBER (non-restraint) = -100596.2470
Ewald error estimate: 0.1127E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 100.77 PRESS = 0.0
Etot = -94881.9311 EKtot = 5632.2554 EPtot = -100514.1865
BOND = 315.5354 ANGLE = 917.0407 DIHED = 1943.1465
1-4 NB = 734.1075 1-4 EEL = 11004.2035 VDWAALS = 14646.7410
EELEC = -130263.7498 EHBOND = 0.0000 RESTRAINT = 188.7887
EAMBER (non-restraint) = -100702.9752
Ewald error estimate: 0.7061E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 100.36 PRESS = 0.0
Etot = -94978.5408 EKtot = 5609.3902 EPtot = -100587.9311
BOND = 274.8586 ANGLE = 953.0856 DIHED = 1948.5728
1-4 NB = 739.5875 1-4 EEL = 10998.4873 VDWAALS = 14691.2717
EELEC = -130372.2568 EHBOND = 0.0000 RESTRAINT = 178.4621
EAMBER (non-restraint) = -100766.3932
Ewald error estimate: 0.1038E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 101.15 PRESS = 0.0
Etot = -94878.1360 EKtot = 5653.7020 EPtot = -100531.8380
BOND = 294.9783 ANGLE = 952.5742 DIHED = 1948.6110
1-4 NB = 727.0705 1-4 EEL = 10964.4690 VDWAALS = 14758.9956
EELEC = -130370.5142 EHBOND = 0.0000 RESTRAINT = 191.9776
EAMBER (non-restraint) = -100723.8155
Ewald error estimate: 0.1021E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 99.85 PRESS = 0.0
Etot = -95064.1909 EKtot = 5580.6555 EPtot = -100644.8465
BOND = 302.4455 ANGLE = 945.5122 DIHED = 1950.4055
1-4 NB = 727.4089 1-4 EEL = 10990.9253 VDWAALS = 14723.5195
EELEC = -130468.2563 EHBOND = 0.0000 RESTRAINT = 183.1929
EAMBER (non-restraint) = -100828.0394
Ewald error estimate: 0.7719E-05
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 100.12 PRESS = 0.0
Etot = -95176.9619 EKtot = 5595.9174 EPtot = -100772.8793
BOND = 290.6507 ANGLE = 965.1600 DIHED = 1939.1947
1-4 NB = 735.4330 1-4 EEL = 10997.1517 VDWAALS = 14862.2462
EELEC = -130750.9726 EHBOND = 0.0000 RESTRAINT = 188.2570
EAMBER (non-restraint) = -100961.1363
Ewald error estimate: 0.2384E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 100.79 PRESS = 0.0
Etot = -95090.5945 EKtot = 5633.5191 EPtot = -100724.1135
BOND = 290.0453 ANGLE = 956.8040 DIHED = 1944.7565
1-4 NB = 734.8787 1-4 EEL = 11010.1155 VDWAALS = 14655.9865
EELEC = -130510.3061 EHBOND = 0.0000 RESTRAINT = 193.6059
EAMBER (non-restraint) = -100917.7195
Ewald error estimate: 0.1392E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 100.97 PRESS = 0.0
Etot = -95214.9848 EKtot = 5643.1427 EPtot = -100858.1276
BOND = 295.0800 ANGLE = 924.4669 DIHED = 1948.8010
1-4 NB = 732.6476 1-4 EEL = 10998.3931 VDWAALS = 14675.5983
EELEC = -130618.0450 EHBOND = 0.0000 RESTRAINT = 184.9305
EAMBER (non-restraint) = -101043.0581
Ewald error estimate: 0.5939E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 101.27 PRESS = 0.0
Etot = -95171.5861 EKtot = 5660.1735 EPtot = -100831.7597
BOND = 286.9686 ANGLE = 945.2925 DIHED = 1948.9398
1-4 NB = 745.5049 1-4 EEL = 11028.5898 VDWAALS = 14745.0702
EELEC = -130733.7912 EHBOND = 0.0000 RESTRAINT = 201.6656
EAMBER (non-restraint) = -101033.4253
Ewald error estimate: 0.3847E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 99.83 PRESS = 0.0
Etot = -95236.4020 EKtot = 5579.6272 EPtot = -100816.0292
BOND = 291.2661 ANGLE = 962.5928 DIHED = 1947.1570
1-4 NB = 733.8280 1-4 EEL = 10974.0593 VDWAALS = 14744.8398
EELEC = -130658.0259 EHBOND = 0.0000 RESTRAINT = 188.2538
EAMBER (non-restraint) = -101004.2829
Ewald error estimate: 0.1587E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 100.85 PRESS = 0.0
Etot = -95325.3572 EKtot = 5636.5220 EPtot = -100961.8791
BOND = 287.7508 ANGLE = 955.6392 DIHED = 1945.3710
1-4 NB = 732.5010 1-4 EEL = 11003.3367 VDWAALS = 14782.1138
EELEC = -130854.7970 EHBOND = 0.0000 RESTRAINT = 186.2053
EAMBER (non-restraint) = -101148.0845
Ewald error estimate: 0.7738E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 99.79 PRESS = 0.0
Etot = -95302.3383 EKtot = 5577.6139 EPtot = -100879.9521
BOND = 303.1840 ANGLE = 950.9092 DIHED = 1942.3307
1-4 NB = 736.1861 1-4 EEL = 10988.0747 VDWAALS = 14728.4117
EELEC = -130719.4911 EHBOND = 0.0000 RESTRAINT = 190.4426
EAMBER (non-restraint) = -101070.3947
Ewald error estimate: 0.6943E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 100.94 PRESS = 0.0
Etot = -95287.1372 EKtot = 5641.9601 EPtot = -100929.0973
BOND = 293.4712 ANGLE = 948.4529 DIHED = 1946.1384
1-4 NB = 737.6260 1-4 EEL = 11001.3173 VDWAALS = 14694.1809
EELEC = -130743.7090 EHBOND = 0.0000 RESTRAINT = 193.4249
EAMBER (non-restraint) = -101122.5222
Ewald error estimate: 0.6305E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 99.67 PRESS = 0.0
Etot = -95371.8561 EKtot = 5570.7119 EPtot = -100942.5680
BOND = 295.8473 ANGLE = 936.0317 DIHED = 1949.5244
1-4 NB = 739.2216 1-4 EEL = 10973.2399 VDWAALS = 14708.5423
EELEC = -130746.2158 EHBOND = 0.0000 RESTRAINT = 201.2407
EAMBER (non-restraint) = -101143.8087
Ewald error estimate: 0.6972E-05
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 100.34 PRESS = 0.0
Etot = -95411.6817 EKtot = 5608.3597 EPtot = -101020.0414
BOND = 306.2103 ANGLE = 936.1500 DIHED = 1942.5709
1-4 NB = 734.2413 1-4 EEL = 10958.8019 VDWAALS = 14704.4575
EELEC = -130796.4196 EHBOND = 0.0000 RESTRAINT = 193.9463
EAMBER (non-restraint) = -101213.9877
Ewald error estimate: 0.7502E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 100.67 PRESS = 0.0
Etot = -95404.6475 EKtot = 5626.8133 EPtot = -101031.4608
BOND = 290.6808 ANGLE = 940.0576 DIHED = 1947.3204
1-4 NB = 744.0000 1-4 EEL = 11007.0471 VDWAALS = 14778.4724
EELEC = -130935.3277 EHBOND = 0.0000 RESTRAINT = 196.2886
EAMBER (non-restraint) = -101227.7493
Ewald error estimate: 0.9234E-06
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 99.59 PRESS = 0.0
Etot = -95439.7491 EKtot = 5566.4721 EPtot = -101006.2212
BOND = 291.3818 ANGLE = 933.0576 DIHED = 1939.4057
1-4 NB = 733.2253 1-4 EEL = 10987.2391 VDWAALS = 14683.2176
EELEC = -130759.0414 EHBOND = 0.0000 RESTRAINT = 185.2929
EAMBER (non-restraint) = -101191.5141
Ewald error estimate: 0.1022E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 98.83 PRESS = 0.0
Etot = -95497.3578 EKtot = 5523.9371 EPtot = -101021.2949
BOND = 298.9575 ANGLE = 932.2610 DIHED = 1959.2774
1-4 NB = 734.3137 1-4 EEL = 11013.4548 VDWAALS = 14741.7265
EELEC = -130895.7135 EHBOND = 0.0000 RESTRAINT = 194.4276
EAMBER (non-restraint) = -101215.7225
Ewald error estimate: 0.5225E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 99.88 PRESS = 0.0
Etot = -95441.1862 EKtot = 5582.4765 EPtot = -101023.6627
BOND = 297.9052 ANGLE = 935.8183 DIHED = 1951.8237
1-4 NB = 732.3139 1-4 EEL = 10994.4161 VDWAALS = 14852.7393
EELEC = -130974.6402 EHBOND = 0.0000 RESTRAINT = 185.9610
EAMBER (non-restraint) = -101209.6237
Ewald error estimate: 0.9317E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
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Received on Wed Sep 24 2008 - 05:07:48 PDT
