0 K, so NPT at 380 K is certainly possible.
>
>
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> on behalf of Justin
> Lemkul
> Sent: 06 October 2016 09:34:49
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] high-t
_gmx-users-boun...@maillist.sys.kth.se
on behalf of Justin Lemkul
Sent: 06 October 2016 09:34:49
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] high-temperature MD
On 10/6/16 8:54 AM, OuyangYanhua wrote:
> Dear Justin,
>>
> I had run a 300K-MD, now I want to run a high-temperature(380K
On 10/6/16 8:54 AM, OuyangYanhua wrote:
Dear Justin,
I had run a 300K-MD, now I want to run a high-temperature(380K) MD to compare
with the 300K-MD.
The 300K is first equilibrated at NVT, then at NPT and production MD at NPT. So
I want to know the high-temperature(380K) MD should run the s
Dear Justin,
>
I had run a 300K-MD, now I want to run a high-temperature(380K) MD to compare
with the 300K-MD.
The 300K is first equilibrated at NVT, then at NPT and production MD at NPT. So
I want to know the high-temperature(380K) MD should run the same as the 300k,
which means the 380k is al
On 10/6/16 3:52 AM, YanhuaOuyang wrote:
Hi, I want to perform a MD of an IDP, whose temperature is set to 380K. As we
know, the MD is equilibrated firstly at NVT, then at NPT ensemble and
production MD at NPT ensemble normally. Does someone know whether the 380K-MD
can only perform at NVT e
Hi,
I want to perform a MD of an IDP, whose temperature is set to 380K. As we know,
the MD is equilibrated firstly at NVT, then at NPT ensemble and production
MD at NPT ensemble normally.
Does someone know whether the 380K-MD can only perform at NVT ensemble since
the temperature(380K) is a
