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[ESPResSo] (no subject)


From: Mehmet Sayar
Subject: [ESPResSo] (no subject)
Date: Fri, 21 Mar 2008 10:34:54 +0200
User-agent: Thunderbird 2.0.0.12 (X11/20080226)

Hallo All,

We have a question regarding the tabulated potential. In the documentation
for both bonded and non-bonded tabulated potential it is stated that, the force table should be prepared with f/r (force/distance).

We used espresso-2.0.5l for these results.
We also checked 2.0.5n, and there seems to be no change in tab.h.

Even though this works for nonbonded case, for the bonded tabulated potential the implementation is not correct for f/r. For the bonded case, only if the table is prepared with f (the actual force, not divided by the distance) the results are correct.

Attached please find, a simple script (tabulated_test.tcl) which measures the distance, force, and energy between bonded particles and outputs these to "outinterPPbonded_05.txt".
The table used is named as "interPPbonded_05.txt".

The input and output for the force and energy can be seen in the "force.pdf" 
plot.

Either the documentation should be changed accordingly, or the code should be modified so that for the bonded tabulated f/r is used.

Greetings from Istanbul,

Baris & Mehmet
--
________________________________________________________
Mehmet Sayar - Assist. Prof.  Koc University
Email:address@hidden        Dept. Mechanical Eng.
Phone:+90-212-338-1840        Rumelifeneri Yolu, Sariyer
Fax:  +90-212-338-1548        34450 Istanbul, Turkey


Attachment: force.pdf
Description: Adobe PDF document

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17.2520234234 0.462610906638  0.068379823311
17.2585837838 0.451936634074  0.0653799583928
17.2651441441 0.441291264972  0.0624500257197
17.2717045045 0.430674694607  0.059589836002
17.2782648649 0.420086819543  0.0567992005854
17.2848252252 0.409527536541  0.0540779316105
17.2913855856 0.398996742377  0.0514258417943
17.2979459459 0.388494335074  0.0488427446181
17.3045063063 0.37802021231  0.0463284542024
17.3110666667 0.367574272747  0.0438827852879
17.317627027 0.357156415643  0.0415055534098
17.3241873874 0.34676653998  0.0391965744957
17.3307477477 0.336404545975  0.0369556655163
17.3373081081 0.326070333713  0.0347826437027
17.3438684685 0.315763804051  0.0326773270902
17.3504288288 0.305484858445  0.030639534609
17.3569891892 0.295233398183  0.0286690854969
17.3635495495 0.285009325577  0.0267657998144
17.3701099099 0.274812543015  0.0249294980028
17.3766702703 0.264642953554  0.0231600015923
17.3832306306 0.254500460747  0.0214571325079
17.389790991 0.244384968086  0.0198207130978
17.3963513514 0.234296379925  0.0182505666888
17.4029117117 0.224234601218  0.0167465171027
17.4094720721 0.214199536557  0.0153083886942
17.4160324324 0.204191092049  0.0139360066068
17.4225927928 0.194209172989  0.0126291963986
17.4291531532 0.184253686129  0.0113877843916
17.4357135135 0.17432453832  0.0102115976024
17.4422738739 0.164421636361  0.00910046339583
17.4488342342 0.154544888152  0.00805421000546
17.4553945946 0.144694201392  0.00707266609924
17.461954955 0.134869484633  0.00615566099415
17.4685153153 0.125070646823  0.00530302470199
17.4750756757 0.115297596864  0.00451458759731
17.481636036 0.105550244654  0.00379018090398
17.4881963964 0.0958284997947  0.00312963629967
17.4947567568 0.0861322728363  0.00253278609648
17.5013171171 0.0764614747252  0.00199946320139
17.5078774775 0.066816016367  0.0015295009986
17.5144378378 0.0571958095555  0.00112273370235
17.5209981982 0.0476007659974  0.000778995799923
17.5275585586 0.0380307980397  0.000498122498622
17.5341189189 0.0284858186275  0.000279949600629
17.5406792793 0.01896574047  0.000124313599705
17.5472396396 0.00947047745737  3.10512005635e-05
puts [code_info]
set time_step    0.005
set skin         0.5
set L 40
setmd box_l $L $L $L
setmd periodic  1 1 1
setmd max_num_cells 256
setmd time_step $time_step
setmd skin      $skin
thermostat off

set p0 [expr $L/2.]
set delta [expr (17.553800-11.000000)/999.]

part 0 pos $p0 $p0 $p0
part 1 pos [expr $p0+11.000] $p0 $p0 

part 0 type 0
part 1 type 1

set basename "interPPbonded_05"
set f1 [open "out$basename.txt" "w"]

inter 0 tabulated bond "$basename.txt"
part 0 bond 0 1

for {set i 0} {$i < 1000} {incr i} {
    integrate 0
    puts $f1 "[analyze distto 1] [lindex [part 0 print f] 0]  [analyze energy 
total]"
    #puts "[analyze distto 1] [lindex [part 0 print f] 0]  [analyze energy 
total]"
    #puts "[part]"
    part 1 pos [expr $p0+11.000+$i * $delta] $p0 $p0
}
exit 0


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