[gmx-users] free energy calculations

[Stefania Evoli]

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
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