Moeed wrote:
Hello Justin,
Thanks for you reply. My late response is because I have been trying to
resolve the problem.
Dear experts,
I am trying to build up a polymer in hexane system by increasing
the density. After PR step, my NVT and NPT trailes failed.
Hello Justin,
Thanks for you reply. My late response is because I have been trying to
resolve the problem.
Dear experts,
>>
>> I am trying to build up a polymer in hexane system by increasing the
>> density. After PR step, my NVT and NPT trailes failed. Initially I used to
>> get LINCS and 1-4 w
On 16/03/11, Moeed wrote:
> Dear experts,
>
> I am trying to build up a polymer in hexane system by increasing the density.
>
This seems to have been taking months. Why aren't you using genbox on your
polymer starting configuration and an equilibrated box of hexane of the right
density?
M
Moeed wrote:
Dear experts,
I am trying to build up a polymer in hexane system by increasing the
density. After PR step, my NVT and NPT trailes failed. Initially I used
to get LINCS and 1-4 warnings (even for NVT) which were not because of
flawed topology file. It turned out that simulations
Dear experts,
I am trying to build up a polymer in hexane system by increasing the
density. After PR step, my NVT and NPT trailes failed. Initially I used to
get LINCS and 1-4 warnings (even for NVT) which were not because of flawed
topology file. It turned out that simulations crashed just becaus
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