[gmx-developers] help

[刘凤海]

Dear Dr Spoel:
 
      Thank you for your reply. I am very sorry I did not state clearly. I have bulit a cubic box with 1000 TIP3P or SPCE water molecules, two Na+ ions and two Cl- ions, after 100ps NVT or NPT running respectively. Then I do a 10ns simulation under NPT. Last I do a series of simulations base on previous 10ns simulation with electric field in x direction(stength 0.0003~3 V/nm, time 100 ps). I use g_dipoles to calculate dielectric constant.
   EPSILONsub<0>=92.5039
   EPSILONsub<0.0003>=87.3093
   EPSILONsub<0.003>=112.201
   EPSILONsub<0.03>=91.4558
   EPSILONsub<0.3>=78.688
   EPSILONsub<3>=81.9181
   I also append mdp files to accessory. I want to what the mistake is. Thanks for your help Dr Spoel.

Best wishes, yours sincerely Andy
  
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