[gmx-users] FeS4 cluster

[Weihua Li]

Dear David， 
　　

Best regards                 
Weihua Li
==========================================
 Center for Drug Discovery & Design     
 State Key Laboratory of Drug Research
 Shanghai Institute of Materia Medica
 Chinese Academy of Sciences
 294 Taiyuan Road
 Shanghai 200031
 People's Republic of China
 E-mail: whli at mail.shcnc.ac.cn 
 Phone: 86-21-64311833-615/222(Lab)
 Fax: 86-21-64318401
=============================================　　　　　　　　　　　　　　

======== 2002-12-0709:28:00 you wrote： ========

>>  Here's a sample:
>>  
>>  5
>>  CYS     SG      1       CYS     SG      1       0.2     CYS2    CYS2
>>  
>>  You want to add
>>  Cys SG 1 FE FE 4 0.2 CYS1 FE
>>   What is the meaning of 4?

that the FE can make 4 bonds.
     What about the case in the HEME Fe and S of Cys? 5,or 2?
  The value is 2 in the specbond.dat file.i don't know why? As you said,the value shoud be 5.
  
    


 
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