[gmx-users] is it necessary to mdrun posre_npt.mdp first and then posre_nvt.mdp

[Pradip Kaur]

but i have one question  when i m running md.mdp which file should i use as
input file ,posre_npt.pdb or posre_nvt.pdb ?

On 30 March 2016 at 23:40, Pradip Kaur <kaur.pradip253 at gmail.com> wrote:

> thanks so much
>
> On 30 March 2016 at 21:33, Mark Abraham <mark.j.abraham at gmail.com> wrote:
>
>> Hi,
>>
>> The purpose of these equilibration phases is to allow the system to relax
>> to the desired temperature and pressure. Since you observed that this
>> happened before starting your production MD ;-) then there's no issue. But
>> in many cases you'll have an easier life if you do it the other way
>> around.
>>
>> Mark
>>
>> On Wed, Mar 30, 2016 at 5:23 PM Pradip Kaur <kaur.pradip253 at gmail.com>
>> wrote:
>>
>> > i have run posre_npt.mdp first and then posre_nvt.mdp by mistake but now
>> > going through gromacs manual i found that posre_nvt.mdp is first run and
>> > then posre_npt.mdp, but i have already started  md.mdp run with
>> > posre_nvt.pdb (which was last generated pdb file after mdrun of
>> > posre_nvt.mdp ) there is no error till now, should i need to stop my
>> run or
>> > continue with it ?
>> > --
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