I am trying to use TMD. The first pdb file is read well but when it comes to reading the target state I get a floating point error. The output file excerpt is:
CHARMM> read coor targ offset -53 pdb name "trytmd11-04/target.pdb"
VOPEN> Attempting to open::trytmd11-04/target.pdb::
SPATIAL COORDINATES BEING READ FROM UNIT 90
A RESIDUE OFFSET OF -53 WILL BE USED.
TITLE> OPEN STATE PROTONATED
TITLE> AFTER HEATING DYNAMICS FOR 50 PS EACH
TITLE> DATE: 13/ 0/ 0 15:57:58 CREATED BY USER:
And the error I see in the unix terminal says:
forrtl: error (75): floating point exception
0: __FINI_00_remove_gp_range [0x3ff81a6de38]
1: __FINI_00_remove_gp_range [0x3ff81a76e60]
2: __FINI_00_remove_gp_range [0x3ff800d5120]
3: initia_ [0x1204b9b38]
4: cread_ [0x1201a9a80]
5: coorio_ [0x1201a57d4]
6: mainio_ [0x120179a20]
7: charmm_ [0x120066760]
8: main [for_main.c: 203, 0x12006f23c]
9: __start [0x120063978]
So it is able to read the pdb file uptill the title. The residue numbers start from 54, hence I use offset -53.
The same command works without the TARG keyword, when of course it over-writes the main set of coordinates with the target.pdb coordinates.
I tried the following commands from tmdtest.inp using the .crd format and it still gives the same error -
OPEN read UNIT 2 CARD NAME targ.crd
read coor UNIT 2 CARD targ
Edited by dearatul (11/03/04 04:33 PM)