Hi Miro,
This can be of great help and a wonderful learning experience; at the
same time also an enormous time-sink.
First, you did already do a bunch of very helpful work in trying to find
the latest version, where things still work, have the error be
reproducible on a test system.
If y
Hi all,
I am interested in how Gromacs works at the back end but I don't have much
C experience so this might be silly.
I have noticed that one of my systems that includes virtual sites parses
fine through grompp in gromacs 2019.1 and 3 but fails in 2020.1 with a
segmentation fault.
21169 Segment
On 15 January 2015 at 19:44, Justin Lemkul wrote:
>
>
> On 1/15/15 11:25 AM, Kalev Takkis wrote:
>
>> On 15 January 2015 at 00:09, Justin Lemkul wrote:
>>
>>
>>>
>>> On 1/14/15 4:44 PM, Kalev Takkis wrote:
>>>
>>> Hi, list!
GROMACS complains about inconsistent shifts and suggests me t
On 1/15/15 11:25 AM, Kalev Takkis wrote:
On 15 January 2015 at 00:09, Justin Lemkul wrote:
On 1/14/15 4:44 PM, Kalev Takkis wrote:
Hi, list!
GROMACS complains about inconsistent shifts and suggests me to check my
topology. I have so done, but the problem is not immediately obvious. How
On 15 January 2015 at 00:09, Justin Lemkul wrote:
>
>
> On 1/14/15 4:44 PM, Kalev Takkis wrote:
>
>> Hi, list!
>>
>> GROMACS complains about inconsistent shifts and suggests me to check my
>> topology. I have so done, but the problem is not immediately obvious. How
>> can I make it tell me exactl
On 1/14/15 4:44 PM, Kalev Takkis wrote:
Hi, list!
GROMACS complains about inconsistent shifts and suggests me to check my
topology. I have so done, but the problem is not immediately obvious. How
can I make it tell me exactly which atoms/bonds it finds faulty?
What were you doing when the e
Hi, list!
GROMACS complains about inconsistent shifts and suggests me to check my
topology. I have so done, but the problem is not immediately obvious. How
can I make it tell me exactly which atoms/bonds it finds faulty?
All the best,
Kalev Takkis
Institute of Chemistry
Faculty of Science and Te
