AMBER Archive (2000)

Subject: Attachment

From: Grzegorz Jezierski (gj_at_mol.uj.edu.pl)
Date: Mon Jun 19 2000 - 09:53:50 CDT 

-- 
    **************************************
              Grzegorz Jezierski

            Biophysics Department
        Institute of Molecular Biology
           Jagiellonian University
      al. Mickiewicza 3, 31-120 Krakow,
                   Poland
      phone:  (48 12) 634 13 05 ext. 291
      e-mail: gj_at_mol.uj.edu.pl
    **************************************

          -------------------------------------------------------
          Amber 6  SANDER_CLASSIC           Scripps/UCSF 1999
          -------------------------------------------------------

|      Run on 06/19/00

  [-O]verwriting output

File Assignments:
|MDIN : /home/users/gj/SANDER/API_WT/DYN/dyn001-api_wt_t3e.inp                
|MDOUT: /tmp1/gj/SANDER/API_WT/DYN/OUT/dyn001-api_wt.out                      
|INPCR: /home/users/gj/SANDER/API_WT/DYN/RST/min05-api_wt_old.rst             
|PARM : /home/users/gj/SANDER/API_WT/DYN/parm18-api_wt_old.top                
|RESTR: /tmp1/gj/SANDER/API_WT/DYN/RST/dyn001-api_wt.rst                      
|REFC : refc                                                                  
|MDVEL: /tmp1/gj/SANDER/API_WT/DYN/VEL/dyn001-api_wt.vel                      
|MDEN : /tmp1/gj/SANDER/API_WT/DYN/ENE/dyn001-api_wt.ene                      
|MDCRD: /tmp1/gj/SANDER/API_WT/DYN/XYZ/dyn001-api_wt.xyz                      
|MDINF: mdinfo                                                                

 
 Here is the input file:
 
#                                                                              
#  MD 0,25 ps, rownowazenie - c.d.                                             
#                                                                              
 &cntrl                                                                        
 timlim=999999., imin=0, nmropt=1,                                             
 ntx=1, irest=0, init=3,                                                       
 ntwx=50, ntwv=50, ntwe=50,                                                    
 ntwxm=0, ntwvm=0, ntwem=0,                                                    
 ntb=2, dielc=1.0,                                                             
 cut=12., nsnb=20, scnb=8.0, scee=2.0,                                         
 dt=0.001, nrun=1, nstlim=250,                                                 
 ndfmin=6, ntcm=1,                                                             
 ntc=2, ntf=2, tol=0.0005,                                                     
 ntt=5, tautp=0.4, tauts=0.2, vlimit=10.,                                      
 ntp=2, pres0=1.0, comp=44.6, taup=0.6,                                        
 iewald=1,                                                                     
 &end                                                                          
91 68 64 90 90 90                                                              
96 72 72 5 0 1 0                                                               
0.00001                                                                        
#   10.0 K --> ...                                                             
#                                                                              
 &wt type='TEMP0', istep1=1, istep2=125,                                       
 value1= 10.0, value2= 20.2, &end                                              
#                                                                              
 &wt type='TEMP0', istep1=126, istep2=250,                                     
 value1= 20.2, value2= 30.1, &end                                              
#                                                                              
#                                                                              
 &wt type='END'  &end                                                          
LISTOUT=POUT                                                                   
DISANG=/home/users/gj/SANDER/API_WT/DYN/api_wt4_old.rnt                        
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