TABLE III.
Locations of the saddle points (S) on the 4D FES of alanine tripeptide in the gaseous phase at 300 K. The nomenclature for the minima and saddles is adopted from Ref. 29. S9 and S16 are not shown as these saddles are not located by the climbing multistring method.
| Index | (ϕ1, ψ1, ϕ2, ψ2) (deg) | Index | (ϕ1, ψ1, ϕ2, ψ2) (deg) |
|---|---|---|---|
| S1 | (−96, −75, 69, −72) | S25 | (−81, 76, 16, 60) |
| S2 | (−144, 163, −93, −69) | S26 | (−84, 6, −85, 65) |
| S3 | (70, −69, 132, −67) | S27 | (17, 58, −82, 76) |
| S4 | (−9, −66, 68, −72) | S28 | (−152, 171, −5, −70) |
| S5 | (75, 110, 69, −70) | S29 | (−81, 70, 78, 104) |
| S6 | (−82, 68, 5, −74) | S30 | (−85, 106, −131, 165) |
| S7 | (−111, −88, −82, 77) | S31 | (−151, 172, −83, −2) |
| S8 | (125, −59, −87, 158) | S32 | (−92, 26, −154, 158) |
| S10 | (120, −128, −144, 163) | S33 | (132, −114, −78, −28) |
| S11 | (76, 115, −151, 166) | S34 | (−143, 166, −92, 130) |
| S12 | (63, −88, −93, 29) | S35 | (−146, 164, 129, −115) |
| S13 | (−8, −60, −79, −13) | S36 | (−117, 146, 70, −68) |
| S14 | (−65, −33, −93, 24) | S37 | (69, −67, 77, 105) |
| S15 | (−78, −41, −109, 126) | S38 | (128, −77, −81, 82) |
| S17 | (−82, 75, 130, −68) | S39 | (−121, 148, −79, −35) |
| S18 | (−80, 80, −140, −119) | S40 | (69, −85, −151, 153) |
| S19 | (−147, 161, 73, 104) | S41 | (68, −70, −5, −69) |
| S20 | (−81, 68, −87, 8) | S42 | (72, −58, −82, 138) |
| S21 | (71, −60, −108, −122) | S43 | (128, −106, 70, −70) |
| S22 | (70, −62, 9, 65) | S44 | (−75, 13, −86, −22) |
| S23 | (72, 104, −82, 77) | S45 | (1, −78, −148, 151) |
| S24 | (−141, 164, 17, 60) | S46 | (−124, 158, −82, 76) |