HI,
you get the restrt/inpcrd and prmtop from leap while you are preparing the system.
The leap command is as follows
saveamberparm jac.prmtop jac.restrt
Hope this helps.
Best Regards
Elvis A F Martis
Molecular Simulations Group,
Department of Pharmaceutical Chemistry,
Bombay College of Pharmacy,
Kalina, Santacruz [E],
Mumbai 400098,
INDIA.
Institute Web-address: www.bcp.edu.in
Research Group Web-address: www.profeccoutinho.net.in
Personal Web-address: www.elvismartis.in
________________________________________
From: 王瘢雹茜茜 <wangqq430.gmail.com>
Sent: 11 December 2018 09:07
To: amber.ambermd.org
Subject: [AMBER] How to get the jac.restrt？
Dear developer,
Recently, I learned the pmemd.amoeba simulation using the JAC example
in /home/softwares/amber14/src/pmemd.amoeba/build_amoeba/examples/JAC. I
can successfully build the required files according to the tutorial.
BUT when submitting a task, in Run.amoeba_jac.pmemd (mpirun -np 8
/home/case/amber12/bin/pmemd.amoeba.MPI -O -i mdin -p jac.prmtop -c
jac.restrt -o jac_amoeba.pmemd.8.out), I can not obtain the restart file by
myself. Where does the jac.restrt come from or how to produce it using the
.prmtop and inpcrd?
Any suggestion will be grateful. Thanks!
Best regards!
Qianqian
Macau university of science and technology
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Received on Mon Dec 10 2018 - 21:00:03 PST
