Dear GMX users:
Could someone help me to understand these information from a position
restrained tpr file?
1. excl[0][0..17]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 13, 14, 15,
16, 18, 26, 28}
2. blocks[CGS][0][0..19]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11,
12, 13, 14, 15, 16, 17, 18, 19}
3. blocks[MOLS][2][1802..1805]={1802, 1803, 1804, 1805}
4. blocks[SBLOCKS][0][0..1039]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9,
10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23,
24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37,
38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51,
52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64,
65, ........... 1039}
5. functype[0]=LJ_SR, c6= 5.72640402e-03, c12= 1.86486031e-05
I know this is for the parameters of LJ potential. My question is where
is the information that tells gromacs to use these parameters for the
interaction between two specific atoms.
As someone has suggested, if gromacs website can offer the
interpretation for each file, I believe many people will highly
appreciate it.
All the best!
Dongsheng
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