Re: [gmx-users] reg minimization problem

2013-02-06 Thread Justin Lemkul



On 2/6/13 2:41 AM, Subramaniam Boopathi wrote:

Dear sir,
   i have running new molecules add in standard protein that new is
morin molecules unfortunetly 102 error occur
which is no defualt angle found , etc. i overcome this problem but one more
new appear which is shown below
  could you help me to overcome these following errror
26 atoms are not part of any of the T-Coupling groups
can you tell what is the necessary steps carry to overcome this mistake



Make sure whatever your tc-grps are cover all the molecules in the system.  You 
haven't shown us what you're doing, so no one can suggest an actual fix.


-Justin

--


Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin


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[gmx-users] reg minimization problem

2013-02-05 Thread Subramaniam Boopathi
Dear sir,
  i have running new molecules add in standard protein that new is
morin molecules unfortunetly 102 error occur
which is no defualt angle found , etc. i overcome this problem but one more
new appear which is shown below
 could you help me to overcome these following errror
26 atoms are not part of any of the T-Coupling groups
can you tell what is the necessary steps carry to overcome this mistake

with regards
S. BOopathi
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