回复： [gmx-users] MD simulation of Glycoproteion

[陈应广]

Thank your advance
          I have check the residue names, in  glyco parts, it contain:NLN,2MA,6MA,WMB,4YB,0YB,XMA,0MA and so on.and I found the define of the residue ,but the format of the define isn't adopt to the Gromacs 's .rtp file. now I don't know how to do it, who can help me? thanking all
   ------------------ 原始邮件 ------------------
  发件人: "Yun Shi"<yunshi09 at gmail.com>;
 发送时间: 2011年12月15日(星期四) 上午10:48
 收件人: "Discussion list for GROMACS users"<gmx-users at gromacs.org>; 
 
 主题: Re: [gmx-users] MD simulation of Glycoproteion

  


 2011/12/14 陈应广 <525342307 at qq.com> 
   
   
   
  
  Dear gromacs users
  
      I used Gromacs in order to get a MD simulation of Glycoproteion.now I have got the Glycoproteion's PDB file,When I want to MD by GMX,it gave a Warnning:Fatal error: Residue "...."not found in residue topology database. And I know it was because of the force field,I want to know which force field should be choose in GMX,And where I can get the force field?? Any suggestions?





 
I guess you have to check the residue names, especially those glyco parts, which are probably not in the force field you chose.
 
       That's all.
  
  
     Thank  you





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