[gmx-users] free energy calculations

Stefania Evoli stefania.evoli at kaust.edu.sa
Fri Jan 29 13:35:29 CET 2016


Dear Marta,

Probably you forgot to put the line regarding the topology of the water
into the topology file of your system.

#include "amber99sb.ff/tip3p.itp² (for example)


Stefania


‹Dr. Stefania Evoli
Post-Doctoral Fellow
King Abdullah University of Science and Technology
Catalysis center - Bldg. 3, 4th floor, 4231­WS18
Thuwal, Kingdom of Saudi Arabia
stefania.evoli at kaust.edu.sa






On 1/29/16, 3:27 PM, "gromacs.org_gmx-users-bounces at maillist.sys.kth.se on
behalf of Marta Wisniewska"
<gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of
marta.d.wisniewska at gmail.com> wrote:

>Dear Gromac's users,
>
>I'd like to perform a FEP calculations. I've done yours tutorial and now
>follow by it, i'd like to perform my calculations for small molecule in
>water. I got a problem:
>Fatal error:
>No such moleculetype SOL
>
>I don't know what it means in these cases, because both files are similar
>to each other (yours and mine).
>
>Co you have any idea?
>thank you in advance,
>Marta
>--
>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 message and its contents including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.


More information about the gromacs.org_gmx-users mailing list