版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

返回列表

seven23

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 202
帖子: 19
在線: 54.3小時(shí)
蟲號(hào): 498282
注冊(cè): 2008-02-03
性別: GG
專業(yè): 有機(jī)高分子功能材料

[求助] 跑NPT出現(xiàn)如下錯(cuò)誤，請(qǐng)大神們指點(diǎn)一下，謝謝

一個(gè)含1條高分子的盒子，先NVT,正常，再NPT出現(xiàn)如下錯(cuò)誤，請(qǐng)大家看看如何解決，非常感謝�。。�！

DISCOVER Molecular Simulation Program

Version: 2010.1
Build:    Sep 22 2010
Date:    Tue Mar 12 17:38:14 2013
User Name: WINDOWS-IO9TQ04$
Host Name: WINDOWS-IO9TQ04
Host Type: Windows
Threads: 1

---------------------------------------------------------------
Checked out license feature: MS_discover_site [for msi] (1 copy)
---------------------------------------------------------------

randomSeed is set to 81094

Line 7:BTCL> autoEcho off

---------------------------------------------------------------
Checked out license feature: MS_compass_site [for msi] (1 copy)
---------------------------------------------------------------

INPUT FILES
___________

File Type Name
--------- ----

Forcefield D:\ms\MATERI~1.5X6\share\Discover\res/compass.frc
Molecular data thelast.mdf
Coordinate thelast.car

Periodic Boundary Conditions
____________________________

Length (A) Angle (degrees)
---------- ---------------

a 20.32590 alpha  90.00000
b 20.32590 beta 90.00000
c 20.32590 gamma  90.00000

MOLECULAR TOPOLOGY
__________________

Number of molecules:       1
Number of residues:       1
Number of atoms:    916 (asymmetric unit: 916)
Number of atom types:       10
Number of bonds:    915
Number of consolidated angles:    1726
Number of consolidated torsions:  2383
Number of bond_bond_1_3s:    2383
Number of angle-angles:    3198
Number of out-of-planes:       50

FORCEFIELD OPTIONS
__________________

Filename    : compass.frc
Definition name    : cff91
Version    : 2.8
Last modification date    : 3/6/2007
# of automatic parameters : 0

NONBOND ENERGY CUTOFFS
______________________

Cutoff (A) Spline Width (A) Buffer Width (A)

vdW    9.50       1.00       0.50
Coulomb    9.50       1.00       0.50

Summation method for vdW : Group based
Summation method for Coulomb : Group based
Dielectric : 1.00
NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations

MOLECULAR DYNAMICS
__________________

Ensemble          :    NPT

Temperature       : 298.00 K
Control Method    : Andersen, Collision frequency is every 265 steps

Pressure          : 0.0001 GPa
Stress          : Sxx = 0.0000 GPa Syy = 0.0000 GPa Szz = 0.0000 GPa
               : Syz = 0.0000 GPa Sxz = 0.0000 GPa Sxy = 0.0000 GPa
Control Method : Berendsen , tau = 0.1443 psec , compressibility = 0.5000

Timestep          :    1.00 fs
Duration          : 100000.00 fs
Integration Method : Velocity Verlet

Initial Velocities : Random Velocities from Boltzmann distribution
Initial Temp.    : 298.00 K

Error: Energy expression: syntax error in expression "(2.0 * 3.14159) / -1.#IND"
Error: Dynamics: Integrator in dynamics failed
while executing
"expr (2.0 * $pi) / $vol"
invoked from within
"set energyFactor [expr (2.0 * $pi) / $vol]..."
(procedure "fullTailCorrection" line 15)
invoked from within
"fullTailCorrection 9.50 0"
invoked from within
"dynamics \
time = 100000.00 \
timestep = 1.00 \
initial_temperature = 298.00 \
ensemble = NPT \
temperature_control_method = ander ..."

Total time used by DISCOVER: 6 mins 34.45 secs (394.45 secs)

Completion date: Tue Mar 12 17:44:49 2013
Exiting Discover: An ERROR has occurred!

回復(fù)此樓

» 猜你喜歡

材料292調(diào)劑已經(jīng)有6人回復(fù)
材料與化工考研調(diào)劑已經(jīng)有6人回復(fù)
0703化學(xué)調(diào)劑，求導(dǎo)師收已經(jīng)有3人回復(fù)
生物學(xué)學(xué)碩求調(diào)劑已經(jīng)有6人回復(fù)
305分求調(diào)劑（食品工程）已經(jīng)有7人回復(fù)
299求調(diào)劑已經(jīng)有6人回復(fù)
085404電子信息284分求調(diào)劑已經(jīng)有4人回復(fù)
收08調(diào)劑生已經(jīng)有3人回復(fù)
081700 調(diào)劑 267分已經(jīng)有9人回復(fù)
293求調(diào)劑已經(jīng)有5人回復(fù)

» 本主題相關(guān)商家推薦: (我也要在這里推廣)

祝福大家都好運(yùn)····

1樓 2013-03-12 17:51:05

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

智能機(jī)器人

Robot (super robot)

我們都愛小木蟲

找到一些相關(guān)的精華帖子，希望有用哦~

MATLAB關(guān)于lsqcurvefit程序幾個(gè)錯(cuò)誤，求大神指導(dǎo)一下已經(jīng)有6人回復(fù)

點(diǎn)擊這里搜索更多相關(guān)資源

科研從小木蟲開始，人人為我，我為人人

相關(guān)版塊跳轉(zhuǎn) 我要訂閱樓主 seven23 的主題更新