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小刚仔bb

铁杆木虫 (著名写手)

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帖子: 1476
在线: 80.4小时
虫号: 3881088
注册: 2015-05-20
专业: 集成电路制造与封装

[求助] 请教建立不定型盒子失败的原因已有1人参与

想建立包含5个有机物分子，100个水分子的不定型盒子，分子用forcite模块优化过，力场为copass，cutoff为12.5，但是总是提示失败，这个应该怎么办了？下面为文件夹内容，但是没看到错误原因，下图为AC模块设置，是不是参数设置错误了？还有一个问题是文件夹里文件的后缀没有了，怎么显示出来？
感谢各位了。

# Amorphous Cell Construct Input Data
#
# Run_Name:
AC
# Molecule_Name:
MANY_MOLECULE_SYSTEM
# Temperature  Density  Num_Mols  Num_Configs  Random_Num_Seed  Initial_Density:
298.000000 1.000000 105 1 72489 1.000000
# Liquid_Crystal_Flag:
0
# 2d_Flag  a_len  b_len  c_len:
1 30.670000 10.220000 25.333471
# File_Name_Root:
3PP14Br_cutoff12.5
# AC Method  iDiscoNonBondFlag
1  0
# Director Cone_Angle
1.000000 0.000000 0.000000 180.000000
# NSubst  Subst_Width  Auto_Subst  Ring_Check  Lookahead  Num_Lookahead_Conf  Bonds_Per_Step:
1 20.000000 0 1 1 48 1
SMALL_MOLECULE_PARTICIPANTS:
Sketch8 5
Sketch9 100
POLYMER_PARTICIPANTS:

#BIOSYM dsl 3
#
#  INPUT FILE FOR DISCOVER GENERATED BY MATERIALS STUDIO AC VERSION 7.0

   lappend auto_path $env(BIOSYM)/data/polymer/script

#  0. Pre-Minimization
#
   autoEcho off
#
   begin
#
#
#-----------------------------------------------------------------
#    General setup
#-----------------------------------------------------------------
      cdlConfig peek cpu = 30.0 file = ""
#
#-----------------------------------------------------------------
#    Surface restraining potential (ab plane)
#-----------------------------------------------------------------
      axis_restraint 1e+004 0.500000 3
#
#-----------------------------------------------------------------
#    Loop over structures in archive file
#-----------------------------------------------------------------
set i 1
while {[readFile archive frame = $i filename = $PROJECT.arc ] != ""} \
      {
      echo "\n******************************"
      echo "Processing frame number $i"
      echo "******************************\n"
#
#-----------------------------------------------------------------
#    Nonbond setup and minimization stage
#-----------------------------------------------------------------
      forcefield nonbond \
      +separate_coulomb \
      vdw \
         summation_method = atom_based \
         cutoff = 8.5 \
         spline_width = 0.0 \
         buffer_width = 0.5 \
      coulomb \
         summation_method = cell_multipole \
         cmm_level = second \
         update_width = 1.0
#
      minimize \
         method = steepest iteration_limit = 200  movement_limit = 0.200 \
         sd \
            convergence = 15.0 \
            line_search_precision = 0.1 \
            final_convergence = 15.0
#
      writeFile archive frame = $i
incr i 1
      }
#
#

1.png