[gmx-users] Potential Energy is positive on minimizing the system
anurag.dobhal at nano-medicine.co.in
Thu Feb 23 14:53:43 CET 2017
Thank you !
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*
*Contact: +91 8898486877*
On Thu, Feb 23, 2017 at 7:09 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 2/23/17 8:29 AM, Anurag Dobhal wrote:
>> Thank you. Should I not use PME and PBC while performing simulations in
>> Vaccum ?
> No, you should not. Use no PBC and infinite cutoffs (all cutoffs set to
> zero) to mimic vacuum conditions. Otherwise you're simulating some type of
> diffusely occupied crystal environment.
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (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 at gromacs.org.
*This communication is intended only for the person or entity to which it
is addressed and may contain confidential and / or privileged material. Any
review, retransmission, dissemination or other use is prohibited. If you
have received this in error, please contact the sender and delete this
material from your computer. Any comments or statements made herein do not
necessarily reflect those of Nanomedicine Research Group. Before opening
the email or accessing any attachments, please check and scan for virus.*
More information about the gromacs.org_gmx-users