[gmx-users] links warnangles

[Justin A. Lemkul]

vferrario at units.it wrote:
> Just the last thing... can you copy your mdp file? I think I'm having 
> some problems also with that... Thanks.
> 

For EM, I used the .mdp file you posted in your first message and added the line 
"continuation = yes."  For MD, I changed nstlist from 100 to 5.

-Justin

> Valerio
> 
> 
> "Justin A. Lemkul" <jalemkul at vt.edu> ha scritto:
> 
>>
>>
>> Justin A. Lemkul wrote:
>>
>> <snip>
>>
>>> I've obtained a stable trajectory for a single CHCL3 molecule.  By 
>>> setting "continuation = no" (so that constraints are not solved 
>>> before step 0) in the em.mdp file, and then reducing nstlist to 5 in 
>>> md.mdp, I
>>
>> Ack, this should be "continuation = yes."  Sorry for the confusion.  I 
>> will copy from my .mdp file...I will copy from my .mdp file... :)
>>
>> -Justin
>>
>> -- 
>> ========================================
>>
>> Justin A. Lemkul
>> Ph.D. Candidate
>> ICTAS Doctoral Scholar
>> MILES-IGERT Trainee
>> 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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> 
> 
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-- 
========================================

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

========================================