[AMBER] Error during Adding Fragment(about MCPB )

From: wjli <wenjuanli93.gmail.com>
Date: Sun, 28 Dec 2014 12:26:35 +0800

Dear Amber members,

I have found the same question in mailing list.Sadly,it have no accurate reply about following error:
 
 ### ### ### ###
 ### MTK++ Error ###
 ### Function: MCPB::addFragment ###
 ### Message: Incorrect use ... exiting
 ### ### ### ### ‍

During the addFragment step,I think CYM have no atom forms a ToRsion with the fragment and <atom1> and <atom2>‍ .Thus I added the CH3 group using the following line.
addFragment terminal/CH3 bd /NAME/CLR/CM1-3/.CB. ag /NAME/CLR/CM1-3/.SG. ‍

But it seems wrong to ignore tr,so what what the correct syntax is?‍

I look forward to your reply!
wjli‍
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Dec 27 2014 - 20:30:02 PST
Custom Search