Try it! You surely have a test run that will show that your tables work,
before you launch into production work, right? :-)
On Nov 26, 2013 5:16 AM, Chandan Choudhury iitd...@gmail.com wrote:
On Mon, Nov 25, 2013 at 11:22 PM, Humberto Saint-Martin
xibas...@gmail.comwrote:
Hi, Chandan,
The order is irrelevant, except that the tables should be consistent;
the way you wrote it:
energygrp_table = A A B B C C A B A C B C
implies 6 interactions, thus 6 tables:
table_A_A.xvg
table_B_B.xvg
table_C_C.xvg
table_A_B.xvg (NOT table_B_A.xvg)
table_A_C.xvg (NOT table_C_A.xvg)
Hi, Chandan,
Within the *.mdp file you have to write the pairs without hyphens. Following
your example, if you
specify
energygrps = A B C
then the tables should be declared as folows:
energygrp_table = A A A B A C B C C C
Needless to say, the corresponding tables should be present in the
On Mon, Nov 25, 2013 at 11:22 PM, Humberto Saint-Martin
xibas...@gmail.comwrote:
Hi, Chandan,
Within the *.mdp file you have to write the pairs without hyphens.
Following
your example, if you
specify
energygrps = A B C
then the tables should be declared as folows:
energygrp_table = A
