[gmx-users] Re: Self made GDP topology file....deforms during EM ...and the reason

[Zhenting Gao]

Hi Matt,  

     I am happy to know that we get the topology for GDP in similar way. However, I use MMFF94 charge(generated in Sybyl) in my topology file. It is stable during a 20ps run. And I am running a 2ns test now.  
     It is nice of you to send me your topology.(zhentg at 163.com)  
       
     I still wonder how GMX developer calcute charges for the entries in the GMX database.  

     Also, I am longing for Daan van Aalten to release a new PRODRG service for GMX users.  

Yours sincerely,  
Zhenting Gao  

2004-11-10  

------------------------------------  
Drug Discovery and Design Center,    
Shanghai Institute of Materia Medica,   
Chinese Academy of Science  
P.R. China  
http://www.dddc.ac.cn/group/zhentg.htm