[gmx-users] Re: Self made GDP topology file....deforms during EM ...and the reason
Zhenting Gao
zhentg at 163.com
Wed Nov 10 15:34:51 CET 2004
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
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