You need velocities to create a .rst file you can restart from. Unless
you saved velocities to your mdcrd file, the best you can do is run
again, or use your final coordinates as a starting point for
equilibration and a different trajectory.
Bill
On 3/6/17 8:59 PM, Lovika Mittal wrote:
> I did not give the option of creating md.rst file while running md, but i
> have .mdcrd file for 50ns . So, is it possible to extend MD simulation with
> .mdcrd file.
>
> On Tue, Mar 7, 2017 at 10:05 AM, Elvis Martis <elvis.martis.bcp.edu.in>
> wrote:
>
>> Hello,
>> If you were able to complete upto 50 ns, then what happened to the rst
>> file??
>>
>>
>> Best Regards
>>
>>
>>
>> Elvis Martis
>> Ph.D. Student (Computational Chemistry)
>> at Bombay College of Pharmacy
>>
>>
>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> W www.elvismartis.in
>> Skype. adrian_elvis12
>>
>>
>>
>>
>> -----Original Message-----
>> From: Lovika Mittal [mailto:lovika.mittal.thsti.res.in]
>> Sent: Tuesday, March 07, 2017 9:56 AM
>> To: amber.ambermd.org
>> Subject: [AMBER] Query regarding extension of Molecular dynamics
>> simulation from 50ns to 100ns
>>
>> Dear Sir/Madam,
>> I would like to know how to extend the MD simulation of a protein-ligand
>> complex from 50ns to 100 ns if we do not have md.rst file.
>> I look forward to hearing from you soon.
>>
>> Thanking You.
>>
>> --
>> *Lovika Mittal*
>> *Junior Research Fellow*
>> *D*rug *D*iscovery *R*esearch *C*entre *(DDRC)* *T*ranslational *H*ealth
>> *S*cience and *T*echnology *I*nstitute (*THSTI*), NCR Biotech Science
>> Cluster, 3rd Milestone, Faridabad-Gurgaon Expressway, Faridabad-121001,
>> Haryana, India.
>> Mail- lovika93.gmail.com, lovika.mittal.thsti.res.in
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>
>
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Received on Mon Mar 06 2017 - 21:30:03 PST
