[gmx-users] Potential energy calculations
virk
virkblitz at yahoo.com
Tue Dec 24 12:35:40 CET 2013
Justin Lemkul wrote
> Gromacs reports energies in kJ per mole of equivalent systems. If you're
> looking for a value like configurational energy, use g_energy -nmol as
> needed to divide by the number of molecules in the system.
>
> -Justin
>
>
> On Mon, Dec 23, 2013 at 8:49 PM, virk <
> virkblitz@
> > wrote:
>
>> I am trying to simulate mixture of DMSO and water at different mole
>> fraction....but this value is for 100% DMSO.
>>
>> --
>> View this message in context:
>> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html
>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
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>
>
>
> --
>
> ==========================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at .umaryland
> | (410) 706-7441
>
>
> ==========================================
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Justin Lemkul wrote
> Gromacs reports energies in kJ per mole of equivalent systems. If you're
> looking for a value like configurational energy, use g_energy -nmol as
> needed to divide by the number of molecules in the system.
>
> -Justin
>
>
> On Mon, Dec 23, 2013 at 8:49 PM, virk <
> virkblitz@
> > wrote:
>
>> I am trying to simulate mixture of DMSO and water at different mole
>> fraction....but this value is for 100% DMSO.
>>
>> --
>> View this message in context:
>> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html
>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to
> gmx-users-request@
> .
>>
>
>
>
> --
>
> ==========================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at .umaryland
> | (410) 706-7441
>
>
> ==========================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
> a mail to
> gmx-users-request@
> .
Justin Lemkul wrote
> Gromacs reports energies in kJ per mole of equivalent systems. If you're
> looking for a value like configurational energy, use g_energy -nmol as
> needed to divide by the number of molecules in the system.
>
> -Justin
>
>
> On Mon, Dec 23, 2013 at 8:49 PM, virk <
> virkblitz@
> > wrote:
>
>> I am trying to simulate mixture of DMSO and water at different mole
>> fraction....but this value is for 100% DMSO.
>>
>> --
>> View this message in context:
>> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html
>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to
> gmx-users-request@
> .
>>
>
>
>
> --
>
> ==========================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at .umaryland
> | (410) 706-7441
>
>
> ==========================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
> a mail to
> gmx-users-request@
> .
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