[gmx-users] energy terms in following runs

[Anton Feenstra]

Ester Chiessi wrote:
> 
> Anton Feenstra wrote:
> 
> 
>>Ester Chiessi wrote:
>>
>>[...]
>>
>>>In md0.log I read:bUncStart = FALSE
>>
>>Which should be 'TRUE'. But then, tpbconv will change that for you
>>(option -unconstrained, default is yes).
> 
> 
> I thought (from the manual) default was no.

Default for grompp (i.e. from the .mdp file) is no, default for tpbconv
is yes (check tpbconv -h). That is because grompp is usually used to
'initiate' a run, and tpbconv to continue one.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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